#DFF:MSD
#Model Structure Data File     Time = 2010-11-22 13:57:41    Energy = -138.281458
PBC:      27.756161   27.756161   27.756161   90.000000   90.000000   90.000000
1900
1     C1     6      c_4          c_4    -0.129000  -3.663032    8.591170     0.919293     1     C2H   0    
2     C2     6      c_4o         c_4o   0.179000   -2.193764    8.776466     1.415078     1     C2H   0    
3     O3     8      o_2          o_2    -0.683000  -1.522886    7.548390     1.564172     1     C2H   0    
4     H4     1      h_1          h_1    0.043000   -3.746306    8.539511     -0.133466    1     C2H   0    
5     H5     1      h_1          h_1    0.043000   -4.124673    7.713714     1.333418     1     C2H   0    
6     H6     1      h_1          h_1    0.043000   -4.316576    9.423060     1.153158     1     C2H   0    
7     H7     1      h_1          h_1    0.043000   -2.180145    9.268874     2.404790     1     C2H   0    
8     H8     1      h_1          h_1    0.043000   -1.613993    9.427741     0.709820     1     C2H   0    
9     H9     1      h_1o         h_1o   0.418000   -0.740941    7.725036     2.195382     1     C2H   0    
10    C1     6      c_4          c_4    -0.129000  11.920665    -10.699482   10.674311    2     C2H   1    
11    C2     6      c_4o         c_4o   0.179000   10.570801    -10.291856   11.402521    2     C2H   1    
12    O3     8      o_2          o_2    -0.683000  10.940606    -9.728072    12.737127    2     C2H   1    
13    H4     1      h_1          h_1    0.043000   11.756194    -11.150760   9.669269     2     C2H   1    
14    H5     1      h_1          h_1    0.043000   12.442818    -9.827052    10.358485    2     C2H   1    
15    H6     1      h_1          h_1    0.043000   12.660699    -11.259677   11.269399    2     C2H   1    
16    H7     1      h_1          h_1    0.043000   9.917413     -11.154724   11.620424    2     C2H   1    
17    H8     1      h_1          h_1    0.043000   10.010551    -9.455037    10.891366    2     C2H   1    
18    H9     1      h_1o         h_1o   0.418000   10.146360    -9.520934    13.271589    2     C2H   1    
19    C1     6      c_4          c_4    -0.129000  -13.120648   -7.225049    3.488680     3     C2H   2    
20    C2     6      c_4o         c_4o   0.179000   -12.217108   -7.292136    4.707504     3     C2H   2    
21    O3     8      o_2          o_2    -0.683000  -12.941043   -6.567766    5.765428     3     C2H   2    
22    H4     1      h_1          h_1    0.043000   -13.912943   -7.966338    3.542030     3     C2H   2    
23    H5     1      h_1          h_1    0.043000   -13.618695   -6.284666    3.192859     3     C2H   2    
24    H6     1      h_1          h_1    0.043000   -12.500085   -7.570421    2.599786     3     C2H   2    
25    H7     1      h_1          h_1    0.043000   -11.288015   -6.844770    4.510360     3     C2H   2    
26    H8     1      h_1          h_1    0.043000   -12.027923   -8.325248    4.930180     3     C2H   2    
27    H9     1      h_1o         h_1o   0.418000   -12.318127   -6.179608    6.382690     3     C2H   2    
28    C1     6      c_4          c_4    -0.129000  1.597299     6.292279     1.398656     4     C2H   3    
29    C2     6      c_4o         c_4o   0.179000   1.804033     7.393243     2.337170     4     C2H   3    
30    O3     8      o_2          o_2    -0.683000  0.732814     7.589236     3.312536     4     C2H   3    
31    H4     1      h_1          h_1    0.043000   0.640668     5.780187     1.698252     4     C2H   3    
32    H5     1      h_1          h_1    0.043000   1.695894     6.695828     0.303488     4     C2H   3    
33    H6     1      h_1          h_1    0.043000   2.336523     5.534127     1.617975     4     C2H   3    
34    H7     1      h_1          h_1    0.043000   1.839450     8.372545     1.836091     4     C2H   3    
35    H8     1      h_1          h_1    0.043000   2.755520     7.290044     2.880131     4     C2H   3    
36    H9     1      h_1o         h_1o   0.418000   1.081484     8.266984     3.919983     4     C2H   3    
37    C1     6      c_4          c_4    -0.129000  2.017151     -6.550349    -8.607471    5     C2H   4    
38    C2     6      c_4o         c_4o   0.179000   1.563441     -7.977135    -9.033277    5     C2H   4    
39    O3     8      o_2          o_2    -0.683000  2.711935     -8.708217    -9.437030    5     C2H   4    
40    H4     1      h_1          h_1    0.043000   2.688731     -6.023583    -9.334284    5     C2H   4    
41    H5     1      h_1          h_1    0.043000   1.156596     -5.879714    -8.507822    5     C2H   4    
42    H6     1      h_1          h_1    0.043000   2.478332     -6.797449    -7.671993    5     C2H   4    
43    H7     1      h_1          h_1    0.043000   0.893592     -7.889772    -9.944978    5     C2H   4    
44    H8     1      h_1          h_1    0.043000   0.831989     -8.388719    -8.355723    5     C2H   4    
45    H9     1      h_1o         h_1o   0.418000   3.300260     -8.692130    -8.707671    5     C2H   4    
46    C1     6      c_4          c_4    -0.129000  6.491600     -8.439201    -9.338816    6     C2H   5    
47    C2     6      c_4o         c_4o   0.179000   5.909967     -7.639529    -8.237312    6     C2H   5    
48    O3     8      o_2          o_2    -0.683000  4.812367     -8.285505    -7.581752    6     C2H   5    
49    H4     1      h_1          h_1    0.043000   6.899362     -9.340982    -8.868761    6     C2H   5    
50    H5     1      h_1          h_1    0.043000   5.714720     -8.577624    -10.126401   6     C2H   5    
51    H6     1      h_1          h_1    0.043000   7.380498     -8.002671    -9.768610    6     C2H   5    
52    H7     1      h_1          h_1    0.043000   5.617248     -6.695263    -8.590546    6     C2H   5    
53    H8     1      h_1          h_1    0.043000   6.628644     -7.440568    -7.453369    6     C2H   5    
54    H9     1      h_1o         h_1o   0.418000   5.211399     -9.116671    -7.239956    6     C2H   5    
55    C1     6      c_4          c_4    -0.129000  10.960778    13.370833    8.375616     7     C2H   6    
56    C2     6      c_4o         c_4o   0.179000   11.600758    12.149657    7.922567     7     C2H   6    
57    O3     8      o_2          o_2    -0.683000  12.086620    12.250965    6.608773     7     C2H   6    
58    H4     1      h_1          h_1    0.043000   10.536554    13.168677    9.357671     7     C2H   6    
59    H5     1      h_1          h_1    0.043000   11.701943    14.177224    8.558639     7     C2H   6    
60    H6     1      h_1          h_1    0.043000   10.152438    13.690710    7.717277     7     C2H   6    
61    H7     1      h_1          h_1    0.043000   11.008486    11.270397    8.024220     7     C2H   6    
62    H8     1      h_1          h_1    0.043000   12.526847    11.942331    8.466399     7     C2H   6    
63    H9     1      h_1o         h_1o   0.418000   11.299651    12.058921    6.009857     7     C2H   6    
64    C1     6      c_4          c_4    -0.129000  2.590543     3.381021     -10.313332   8     C2H   7    
65    C2     6      c_4o         c_4o   0.179000   1.445022     2.419481     -10.455494   8     C2H   7    
66    O3     8      o_2          o_2    -0.683000  2.081346     1.166902     -10.373018   8     C2H   7    
67    H4     1      h_1          h_1    0.043000   3.327901     3.162504     -11.072455   8     C2H   7    
68    H5     1      h_1          h_1    0.043000   2.358473     4.456330     -10.420807   8     C2H   7    
69    H6     1      h_1          h_1    0.043000   3.057516     3.200074     -9.348259    8     C2H   7    
70    H7     1      h_1          h_1    0.043000   0.967613     2.501597     -11.492409   8     C2H   7    
71    H8     1      h_1          h_1    0.043000   0.660434     2.566185     -9.658246    8     C2H   7    
72    H9     1      h_1o         h_1o   0.418000   1.587195     0.523844     -10.969840   8     C2H   7    
73    C1     6      c_4          c_4    -0.129000  10.794965    -1.823950    15.388657    9     C2H   8    
74    C2     6      c_4o         c_4o   0.179000   9.505562     -1.734793    16.153048    9     C2H   8    
75    O3     8      o_2          o_2    -0.683000  9.816128     -1.742065    17.574149    9     C2H   8    
76    H4     1      h_1          h_1    0.043000   10.525484    -1.599045    14.275409    9     C2H   8    
77    H5     1      h_1          h_1    0.043000   11.489809    -1.028615    15.701985    9     C2H   8    
78    H6     1      h_1          h_1    0.043000   11.220860    -2.729505    15.670659    9     C2H   8    
79    H7     1      h_1          h_1    0.043000   8.939096     -2.648409    15.883036    9     C2H   8    
80    H8     1      h_1          h_1    0.043000   8.860454     -0.875732    15.782570    9     C2H   8    
81    H9     1      h_1o         h_1o   0.418000   10.266700    -0.903252    17.692320    9     C2H   8    
82    C1     6      c_4          c_4    -0.129000  -13.210039   -9.835214    -10.305257   10    C2H   9    
83    C2     6      c_4o         c_4o   0.179000   -13.249515   -8.662711    -11.220581   10    C2H   9    
84    O3     8      o_2          o_2    -0.683000  -12.896631   -7.404339    -10.470523   10    C2H   9    
85    H4     1      h_1          h_1    0.043000   -13.012059   -10.727781   -10.856703   10    C2H   9    
86    H5     1      h_1          h_1    0.043000   -12.421882   -9.686087    -9.504314    10    C2H   9    
87    H6     1      h_1          h_1    0.043000   -14.179906   -9.832865    -9.782114    10    C2H   9    
88    H7     1      h_1          h_1    0.043000   -14.273077   -8.465142    -11.628941   10    C2H   9    
89    H8     1      h_1          h_1    0.043000   -12.494533   -8.806863    -12.007671   10    C2H   9    
90    H9     1      h_1o         h_1o   0.418000   -13.321790   -6.640530    -10.977578   10    C2H   9    
91    C1     6      c_4          c_4    -0.129000  9.466320     -4.367347    11.824563    11    C2H   10   
92    C2     6      c_4o         c_4o   0.179000   8.462219     -3.364596    11.075700    11    C2H   10   
93    O3     8      o_2          o_2    -0.683000  9.089197     -2.087613    11.104104    11    C2H   10   
94    H4     1      h_1          h_1    0.043000   9.116754     -5.450816    11.724942    11    C2H   10   
95    H5     1      h_1          h_1    0.043000   10.426092    -4.320481    11.330923    11    C2H   10   
96    H6     1      h_1          h_1    0.043000   9.536993     -4.122385    12.877269    11    C2H   10   
97    H7     1      h_1          h_1    0.043000   7.511256     -3.297108    11.535053    11    C2H   10   
98    H8     1      h_1          h_1    0.043000   8.343720     -3.785640    10.065329    11    C2H   10   
99    H9     1      h_1o         h_1o   0.418000   8.603127     -1.473741    10.546177    11    C2H   10   
100   C1     6      c_4          c_4    -0.129000  4.007866     9.784678     0.222445     12    C2H   11   
101   C2     6      c_4o         c_4o   0.179000   5.190079     10.485625    0.821812     12    C2H   11   
102   O3     8      o_2          o_2    -0.683000  4.838494     11.629190    1.633928     12    C2H   11   
103   H4     1      h_1          h_1    0.043000   3.292213     9.404374     0.996817     12    C2H   11   
104   H5     1      h_1          h_1    0.043000   3.510432     10.372450    -0.492872    12    C2H   11   
105   H6     1      h_1          h_1    0.043000   4.457403     9.033120     -0.349187    12    C2H   11   
106   H7     1      h_1          h_1    0.043000   5.961600     10.805271    0.074651     12    C2H   11   
107   H8     1      h_1          h_1    0.043000   5.819419     9.825829     1.433282     12    C2H   11   
108   H9     1      h_1o         h_1o   0.418000   5.313473     12.453391    1.362658     12    C2H   11   
109   C1     6      c_4          c_4    -0.129000  1.094990     2.811614     8.396853     13    C2H   12   
110   C2     6      c_4o         c_4o   0.179000   -0.017852    1.764257     8.971730     13    C2H   12   
111   O3     8      o_2          o_2    -0.683000  0.493605     0.943105     10.087276    13    C2H   12   
112   H4     1      h_1          h_1    0.043000   1.913509     2.226764     7.893620     13    C2H   12   
113   H5     1      h_1          h_1    0.043000   0.512670     3.382362     7.642283     13    C2H   12   
114   H6     1      h_1          h_1    0.043000   1.476489     3.568224     9.085168     13    C2H   12   
115   H7     1      h_1          h_1    0.043000   -0.389387    1.175607     8.121705     13    C2H   12   
116   H8     1      h_1          h_1    0.043000   -0.967122    2.266187     9.236366     13    C2H   12   
117   H9     1      h_1o         h_1o   0.418000   0.325012     1.382141     10.888384    13    C2H   12   
118   C1     6      c_4          c_4    -0.129000  6.969991     -7.457356    11.456877    14    C2H   13   
119   C2     6      c_4o         c_4o   0.179000   6.832025     -8.330171    10.203156    14    C2H   13   
120   O3     8      o_2          o_2    -0.683000  5.481915     -8.358852    9.838345     14    C2H   13   
121   H4     1      h_1          h_1    0.043000   6.371179     -7.933002    12.254091    14    C2H   13   
122   H5     1      h_1          h_1    0.043000   8.008422     -7.393407    11.841997    14    C2H   13   
123   H6     1      h_1          h_1    0.043000   6.641304     -6.397013    11.395898    14    C2H   13   
124   H7     1      h_1          h_1    0.043000   7.348318     -9.302844    10.292858    14    C2H   13   
125   H8     1      h_1          h_1    0.043000   7.288720     -7.801770    9.355741     14    C2H   13   
126   H9     1      h_1o         h_1o   0.418000   4.963820     -8.544601    10.604052    14    C2H   13   
127   C1     6      c_4          c_4    -0.129000  1.171163     -5.576663    -4.159852    15    C2H   14   
128   C2     6      c_4o         c_4o   0.179000   0.191866     -6.658799    -4.347492    15    C2H   14   
129   O3     8      o_2          o_2    -0.683000  0.982051     -7.829372    -4.566549    15    C2H   14   
130   H4     1      h_1          h_1    0.043000   1.892234     -5.831172    -3.339647    15    C2H   14   
131   H5     1      h_1          h_1    0.043000   1.667171     -5.407718    -5.192136    15    C2H   14   
132   H6     1      h_1          h_1    0.043000   0.685302     -4.625837    -3.788975    15    C2H   14   
133   H7     1      h_1          h_1    0.043000   -0.405187    -6.436702    -5.255842    15    C2H   14   
134   H8     1      h_1          h_1    0.043000   -0.453483    -6.770292    -3.474798    15    C2H   14   
135   H9     1      h_1o         h_1o   0.418000   1.923835     -7.534774    -4.556405    15    C2H   14   
136   C1     6      c_4          c_4    -0.129000  -9.859731    -0.865349    -0.475118    16    C2H   15   
137   C2     6      c_4o         c_4o   0.179000   -10.037359   -1.668019    -1.717159    16    C2H   15   
138   O3     8      o_2          o_2    -0.683000  -9.510622    -3.002966    -1.494155    16    C2H   15   
139   H4     1      h_1          h_1    0.043000   -10.203013   -1.365732    0.461058     16    C2H   15   
140   H5     1      h_1          h_1    0.043000   -8.885334    -0.613726    -0.238273    16    C2H   15   
141   H6     1      h_1          h_1    0.043000   -10.384895   0.061299     -0.471239    16    C2H   15   
142   H7     1      h_1          h_1    0.043000   -9.532839    -1.271621    -2.566454    16    C2H   15   
143   H8     1      h_1          h_1    0.043000   -11.113689   -1.740127    -2.049314    16    C2H   15   
144   H9     1      h_1o         h_1o   0.418000   -8.628066    -2.845995    -1.164664    16    C2H   15   
145   C1     6      c_4          c_4    -0.129000  -0.512037    -2.336156    10.618397    17    C2H   16   
146   C2     6      c_4o         c_4o   0.179000   -0.608195    -2.025045    9.162614     17    C2H   16   
147   O3     8      o_2          o_2    -0.683000  0.604154     -1.311888    8.648810     17    C2H   16   
148   H4     1      h_1          h_1    0.043000   -1.263522    -3.044714    10.792962    17    C2H   16   
149   H5     1      h_1          h_1    0.043000   0.422032     -2.835781    10.802170    17    C2H   16   
150   H6     1      h_1          h_1    0.043000   -0.649558    -1.483729    11.315684    17    C2H   16   
151   H7     1      h_1          h_1    0.043000   -1.398454    -1.377379    8.941077     17    C2H   16   
152   H8     1      h_1          h_1    0.043000   -0.638057    -2.948004    8.605334     17    C2H   16   
153   H9     1      h_1o         h_1o   0.418000   0.741407     -0.497663    9.227132     17    C2H   16   
154   C1     6      c_4          c_4    -0.129000  -2.928957    5.974082     4.305819     18    C2H   17   
155   C2     6      c_4o         c_4o   0.179000   -3.648433    5.493893     3.054644     18    C2H   17   
156   O3     8      o_2          o_2    -0.683000  -2.636135    5.189047     2.075919     18    C2H   17   
157   H4     1      h_1          h_1    0.043000   -2.571828    5.149689     4.979097     18    C2H   17   
158   H5     1      h_1          h_1    0.043000   -2.133898    6.655572     4.100218     18    C2H   17   
159   H6     1      h_1          h_1    0.043000   -3.638930    6.610974     4.862457     18    C2H   17   
160   H7     1      h_1          h_1    0.043000   -4.403739    6.133237     2.588949     18    C2H   17   
161   H8     1      h_1          h_1    0.043000   -4.116804    4.572896     3.252965     18    C2H   17   
162   H9     1      h_1o         h_1o   0.418000   -2.042251    5.980828     2.095148     18    C2H   17   
163   C1     6      c_4          c_4    -0.129000  8.958004     11.736432    -9.286644    19    C2H   18   
164   C2     6      c_4o         c_4o   0.179000   9.766374     11.437325    -10.575642   19    C2H   18   
165   O3     8      o_2          o_2    -0.683000  10.918048    12.265948    -10.514071   19    C2H   18   
166   H4     1      h_1          h_1    0.043000   8.071877     11.100270    -9.261845    19    C2H   18   
167   H5     1      h_1          h_1    0.043000   9.644149     11.492907    -8.507013    19    C2H   18   
168   H6     1      h_1          h_1    0.043000   8.688058     12.782469    -9.242119    19    C2H   18   
169   H7     1      h_1          h_1    0.043000   9.208580     11.667190    -11.415251   19    C2H   18   
170   H8     1      h_1          h_1    0.043000   10.045751    10.411204    -10.609633   19    C2H   18   
171   H9     1      h_1o         h_1o   0.418000   11.544282    12.092869    -9.780548    19    C2H   18   
172   C1     6      c_4          c_4    -0.129000  -5.242947    -2.589913    9.397341     20    C2H   19   
173   C2     6      c_4o         c_4o   0.179000   -5.885747    -3.524601    8.376109     20    C2H   19   
174   O3     8      o_2          o_2    -0.683000  -6.001376    -2.817901    7.070892     20    C2H   19   
175   H4     1      h_1          h_1    0.043000   -4.888556    -3.117264    10.333086    20    C2H   19   
176   H5     1      h_1          h_1    0.043000   -4.310181    -2.117018    9.008490     20    C2H   19   
177   H6     1      h_1          h_1    0.043000   -5.894727    -1.762954    9.788801     20    C2H   19   
178   H7     1      h_1          h_1    0.043000   -6.853738    -3.894770    8.737041     20    C2H   19   
179   H8     1      h_1          h_1    0.043000   -5.225644    -4.424182    8.324995     20    C2H   19   
180   H9     1      h_1o         h_1o   0.418000   -6.680007    -2.153396    7.328120     20    C2H   19   
181   C1     6      c_4          c_4    -0.129000  -9.779278    2.981241     8.076361     21    C2H   20   
182   C2     6      c_4o         c_4o   0.179000   -10.525077   3.510870     6.898497     21    C2H   20   
183   O3     8      o_2          o_2    -0.683000  -11.944360   3.098523     6.999843     21    C2H   20   
184   H4     1      h_1          h_1    0.043000   -10.027938   3.556036     8.998918     21    C2H   20   
185   H5     1      h_1          h_1    0.043000   -10.000027   1.949529     8.343846     21    C2H   20   
186   H6     1      h_1          h_1    0.043000   -8.717593    3.107468     7.922889     21    C2H   20   
187   H7     1      h_1          h_1    0.043000   -10.176279   3.002684     5.983975     21    C2H   20   
188   H8     1      h_1          h_1    0.043000   -10.432781   4.568432     6.686410     21    C2H   20   
189   H9     1      h_1o         h_1o   0.418000   -11.914810   2.179371     7.290235     21    C2H   20   
190   C1     6      c_4          c_4    -0.129000  6.894473     -5.973045    -12.693915   22    C2H   21   
191   C2     6      c_4o         c_4o   0.179000   7.002432     -4.796491    -13.660933   22    C2H   21   
192   O3     8      o_2          o_2    -0.683000  6.104136     -3.736172    -13.438852   22    C2H   21   
193   H4     1      h_1          h_1    0.043000   6.851178     -5.565455    -11.640673   22    C2H   21   
194   H5     1      h_1          h_1    0.043000   5.913697     -6.427838    -12.948095   22    C2H   21   
195   H6     1      h_1          h_1    0.043000   7.727653     -6.751175    -12.864166   22    C2H   21   
196   H7     1      h_1          h_1    0.043000   6.843252     -5.090530    -14.656041   22    C2H   21   
197   H8     1      h_1          h_1    0.043000   8.026202     -4.432303    -13.495404   22    C2H   21   
198   H9     1      h_1o         h_1o   0.418000   6.428490     -3.465572    -12.521501   22    C2H   21   
199   C1     6      c_4          c_4    -0.129000  -7.948532    5.845376     6.510551     23    C2H   22   
200   C2     6      c_4o         c_4o   0.179000   -6.376019    5.979096     6.519087     23    C2H   22   
201   O3     8      o_2          o_2    -0.683000  -5.865168    5.893222     7.782355     23    C2H   22   
202   H4     1      h_1          h_1    0.043000   -8.477462    6.621097     7.100482     23    C2H   22   
203   H5     1      h_1          h_1    0.043000   -8.435030    6.017761     5.530427     23    C2H   22   
204   H6     1      h_1          h_1    0.043000   -8.121659    4.835882     6.745302     23    C2H   22   
205   H7     1      h_1          h_1    0.043000   -6.049138    6.907837     5.956386     23    C2H   22   
206   H8     1      h_1          h_1    0.043000   -6.097038    5.112855     5.954176     23    C2H   22   
207   H9     1      h_1o         h_1o   0.418000   -6.034237    6.761969     8.227455     23    C2H   22   
208   C1     6      c_4          c_4    -0.129000  -12.111166   -11.598519   14.047502    24    C2H   23   
209   C2     6      c_4o         c_4o   0.179000   -13.631898   -11.360256   13.792524    24    C2H   23   
210   O3     8      o_2          o_2    -0.683000  -13.807528   -10.023606   13.415873    24    C2H   23   
211   H4     1      h_1          h_1    0.043000   -11.803722   -10.944277   14.834392    24    C2H   23   
212   H5     1      h_1          h_1    0.043000   -11.877830   -12.533578   14.557704    24    C2H   23   
213   H6     1      h_1          h_1    0.043000   -11.471979   -11.450642   13.099898    24    C2H   23   
214   H7     1      h_1          h_1    0.043000   -14.222094   -11.499293   14.709807    24    C2H   23   
215   H8     1      h_1          h_1    0.043000   -13.960865   -12.121585   12.948363    24    C2H   23   
216   H9     1      h_1o         h_1o   0.418000   -14.723632   -9.893799    13.167349    24    C2H   23   
217   C1     6      c_4          c_4    -0.129000  -13.696139   -1.854692    6.049413     25    C2H   24   
218   C2     6      c_4o         c_4o   0.179000   -13.757049   -3.397451    6.178054     25    C2H   24   
219   O3     8      o_2          o_2    -0.683000  -13.418676   -3.900480    4.915838     25    C2H   24   
220   H4     1      h_1          h_1    0.043000   -13.570596   -1.383015    7.055598     25    C2H   24   
221   H5     1      h_1          h_1    0.043000   -12.827823   -1.552051    5.376680     25    C2H   24   
222   H6     1      h_1          h_1    0.043000   -14.636782   -1.456690    5.636337     25    C2H   24   
223   H7     1      h_1          h_1    0.043000   -14.715585   -3.785738    6.652856     25    C2H   24   
224   H8     1      h_1          h_1    0.043000   -13.005659   -3.620226    6.868132     25    C2H   24   
225   H9     1      h_1o         h_1o   0.418000   -13.449178   -4.887776    4.997056     25    C2H   24   
226   C1     6      c_4          c_4    -0.129000  5.026024     4.283748     8.589009     26    C2H   25   
227   C2     6      c_4o         c_4o   0.179000   5.378017     4.635020     10.080538    26    C2H   25   
228   O3     8      o_2          o_2    -0.683000  5.323717     6.127714     10.173281    26    C2H   25   
229   H4     1      h_1          h_1    0.043000   4.153587     4.739095     8.158623     26    C2H   25   
230   H5     1      h_1          h_1    0.043000   5.824575     4.595908     7.901898     26    C2H   25   
231   H6     1      h_1          h_1    0.043000   4.991486     3.156270     8.449625     26    C2H   25   
232   H7     1      h_1          h_1    0.043000   6.403439     4.285432     10.286923    26    C2H   25   
233   H8     1      h_1          h_1    0.043000   4.746085     4.316754     10.853198    26    C2H   25   
234   H9     1      h_1o         h_1o   0.418000   6.018350     6.303218     10.856641    26    C2H   25   
235   C1     6      c_4          c_4    -0.129000  -2.694368    6.139282     -9.996993    27    C2H   26   
236   C2     6      c_4o         c_4o   0.179000   -2.532321    5.199711     -11.262899   27    C2H   26   
237   O3     8      o_2          o_2    -0.683000  -1.897303    3.947522     -10.995520   27    C2H   26   
238   H4     1      h_1          h_1    0.043000   -3.298477    5.651694     -9.190565    27    C2H   26   
239   H5     1      h_1          h_1    0.043000   -1.732277    6.386021     -9.596776    27    C2H   26   
240   H6     1      h_1          h_1    0.043000   -3.293924    7.053961     -10.234383   27    C2H   26   
241   H7     1      h_1          h_1    0.043000   -1.992039    5.798867     -12.060997   27    C2H   26   
242   H8     1      h_1          h_1    0.043000   -3.558400    5.072103     -11.627374   27    C2H   26   
243   H9     1      h_1o         h_1o   0.418000   -1.977642    3.439263     -11.822604   27    C2H   26   
244   C1     6      c_4          c_4    -0.129000  -7.365697    8.410156     11.242110    28    C2H   27   
245   C2     6      c_4o         c_4o   0.179000   -7.497602    8.306760     9.738695     28    C2H   27   
246   O3     8      o_2          o_2    -0.683000  -6.177256    8.346407     9.082606     28    C2H   27   
247   H4     1      h_1          h_1    0.043000   -8.387162    8.574655     11.689245    28    C2H   27   
248   H5     1      h_1          h_1    0.043000   -6.909952    7.465341     11.528344    28    C2H   27   
249   H6     1      h_1          h_1    0.043000   -6.668211    9.141232     11.559448    28    C2H   27   
250   H7     1      h_1          h_1    0.043000   -8.135792    9.067060     9.298106     28    C2H   27   
251   H8     1      h_1          h_1    0.043000   -8.024157    7.424902     9.352022     28    C2H   27   
252   H9     1      h_1o         h_1o   0.418000   -6.017169    9.275918     8.914138     28    C2H   27   
253   C1     6      c_4          c_4    -0.129000  -4.339642    9.700283     13.885066    29    C2H   28   
254   C2     6      c_4o         c_4o   0.179000   -3.839214    8.387411     14.381195    29    C2H   28   
255   O3     8      o_2          o_2    -0.683000  -2.615702    7.997074     13.678246    29    C2H   28   
256   H4     1      h_1          h_1    0.043000   -4.444952    9.772172     12.791390    29    C2H   28   
257   H5     1      h_1          h_1    0.043000   -5.336267    9.936512     14.386364    29    C2H   28   
258   H6     1      h_1          h_1    0.043000   -3.768946    10.589784    14.309783    29    C2H   28   
259   H7     1      h_1          h_1    0.043000   -4.595280    7.589002     14.176159    29    C2H   28   
260   H8     1      h_1          h_1    0.043000   -3.788604    8.287488     15.477390    29    C2H   28   
261   H9     1      h_1o         h_1o   0.418000   -1.889276    8.493470     14.021575    29    C2H   28   
262   C1     6      c_4          c_4    -0.129000  1.905286     -9.851343    11.145173    30    C2H   29   
263   C2     6      c_4o         c_4o   0.179000   3.023194     -10.697562   11.601675    30    C2H   29   
264   O3     8      o_2          o_2    -0.683000  4.314487     -9.986633    11.923345    30    C2H   29   
265   H4     1      h_1          h_1    0.043000   1.554352     -9.270944    12.026029    30    C2H   29   
266   H5     1      h_1          h_1    0.043000   2.179857     -9.263521    10.319964    30    C2H   29   
267   H6     1      h_1          h_1    0.043000   1.092695     -10.460542   10.860907    30    C2H   29   
268   H7     1      h_1          h_1    0.043000   3.206970     -11.493687   10.872794    30    C2H   29   
269   H8     1      h_1          h_1    0.043000   2.835804     -11.320280   12.489910    30    C2H   29   
270   H9     1      h_1o         h_1o   0.418000   4.230718     -9.787147    12.879280    30    C2H   29   
271   C1     6      c_4          c_4    -0.129000  -0.054441    8.241057     -1.809036    31    C2H   30   
272   C2     6      c_4o         c_4o   0.179000   0.453151     6.989630     -2.601587    31    C2H   30   
273   O3     8      o_2          o_2    -0.683000  0.016352     6.811247     -3.955390    31    C2H   30   
274   H4     1      h_1          h_1    0.043000   -1.154386    8.159708     -1.523734    31    C2H   30   
275   H5     1      h_1          h_1    0.043000   0.536940     8.379565     -0.907598    31    C2H   30   
276   H6     1      h_1          h_1    0.043000   0.055336     9.154843     -2.369107    31    C2H   30   
277   H7     1      h_1          h_1    0.043000   0.211718     6.054765     -2.045479    31    C2H   30   
278   H8     1      h_1          h_1    0.043000   1.520559     6.940571     -2.553130    31    C2H   30   
279   H9     1      h_1o         h_1o   0.418000   -0.976661    6.640664     -3.854240    31    C2H   30   
280   C1     6      c_4          c_4    -0.129000  -1.716112    -8.328001    4.359732     32    C2H   31   
281   C2     6      c_4o         c_4o   0.179000   -2.375084    -9.128316    5.518638     32    C2H   31   
282   O3     8      o_2          o_2    -0.683000  -3.117631    -10.240594   4.915256     32    C2H   31   
283   H4     1      h_1          h_1    0.043000   -2.416784    -8.074606    3.626422     32    C2H   31   
284   H5     1      h_1          h_1    0.043000   -1.153606    -7.406949    4.620450     32    C2H   31   
285   H6     1      h_1          h_1    0.043000   -0.898226    -8.900517    3.868795     32    C2H   31   
286   H7     1      h_1          h_1    0.043000   -3.143167    -8.524253    6.062886     32    C2H   31   
287   H8     1      h_1          h_1    0.043000   -1.632236    -9.454504    6.248697     32    C2H   31   
288   H9     1      h_1o         h_1o   0.418000   -3.817364    -9.895939    4.356075     32    C2H   31   
289   C1     6      c_4          c_4    -0.129000  9.675474     -15.736052   -0.021435    33    C2H   32   
290   C2     6      c_4o         c_4o   0.179000   10.188858    -14.391269   0.497146     33    C2H   32   
291   O3     8      o_2          o_2    -0.683000  9.121217     -13.703720   1.218195     33    C2H   32   
292   H4     1      h_1          h_1    0.043000   9.580551     -16.560559   0.643663     33    C2H   32   
293   H5     1      h_1          h_1    0.043000   8.894500     -15.573256   -0.788914    33    C2H   32   
294   H6     1      h_1          h_1    0.043000   10.573542    -15.952615   -0.683286    33    C2H   32   
295   H7     1      h_1          h_1    0.043000   10.526454    -13.635740   -0.300335    33    C2H   32   
296   H8     1      h_1          h_1    0.043000   11.028597    -14.435891   1.233515     33    C2H   32   
297   H9     1      h_1o         h_1o   0.418000   9.430807     -12.748851   1.124670     33    C2H   32   
298   C1     6      c_4          c_4    -0.129000  3.402010     -11.130231   15.469231    34    C2H   33   
299   C2     6      c_4o         c_4o   0.179000   2.724576     -9.791705    15.016820    34    C2H   33   
300   O3     8      o_2          o_2    -0.683000  3.770203     -9.076931    14.303049    34    C2H   33   
301   H4     1      h_1          h_1    0.043000   3.970932     -11.634412   14.700331    34    C2H   33   
302   H5     1      h_1          h_1    0.043000   4.072068     -11.047312   16.326674    34    C2H   33   
303   H6     1      h_1          h_1    0.043000   2.703918     -11.926732   15.671221    34    C2H   33   
304   H7     1      h_1          h_1    0.043000   2.360866     -9.290135    15.905413    34    C2H   33   
305   H8     1      h_1          h_1    0.043000   1.862651     -10.014674   14.402563    34    C2H   33   
306   H9     1      h_1o         h_1o   0.418000   3.457136     -8.189782    14.115958    34    C2H   33   
307   C1     6      c_4          c_4    -0.129000  -7.300150    -13.032643   6.957562     35    C2H   34   
308   C2     6      c_4o         c_4o   0.179000   -8.395861    -14.024091   7.153213     35    C2H   34   
309   O3     8      o_2          o_2    -0.683000  -7.947320    -15.230868   7.776029     35    C2H   34   
310   H4     1      h_1          h_1    0.043000   -6.821319    -12.835672   7.920704     35    C2H   34   
311   H5     1      h_1          h_1    0.043000   -6.455763    -13.323006   6.305543     35    C2H   34   
312   H6     1      h_1          h_1    0.043000   -7.699000    -12.077402   6.514505     35    C2H   34   
313   H7     1      h_1          h_1    0.043000   -8.905718    -14.245191   6.190787     35    C2H   34   
314   H8     1      h_1          h_1    0.043000   -9.175478    -13.520144   7.749668     35    C2H   34   
315   H9     1      h_1o         h_1o   0.418000   -8.652461    -15.887339   7.775036     35    C2H   34   
316   C1     6      c_4          c_4    -0.129000  -3.441227    5.962839     10.547929    36    C2H   35   
317   C2     6      c_4o         c_4o   0.179000   -2.245828    5.619078     11.415796    36    C2H   35   
318   O3     8      o_2          o_2    -0.683000  -2.618583    5.473015     12.727256    36    C2H   35   
319   H4     1      h_1          h_1    0.043000   -3.122183    5.980503     9.459807     36    C2H   35   
320   H5     1      h_1          h_1    0.043000   -4.254897    5.238799     10.668173    36    C2H   35   
321   H6     1      h_1          h_1    0.043000   -3.774996    6.981543     10.794380    36    C2H   35   
322   H7     1      h_1          h_1    0.043000   -1.414181    6.395344     11.312108    36    C2H   35   
323   H8     1      h_1          h_1    0.043000   -1.829574    4.674386     11.128946    36    C2H   35   
324   H9     1      h_1o         h_1o   0.418000   -2.814755    6.440869     12.966574    36    C2H   35   
325   C1     6      c_4          c_4    -0.129000  12.196947    1.079994     -7.473480    37    C2H   36   
326   C2     6      c_4o         c_4o   0.179000   10.853448    1.222569     -8.170601    37    C2H   36   
327   O3     8      o_2          o_2    -0.683000  10.638219    0.729979     -9.523250    37    C2H   36   
328   H4     1      h_1          h_1    0.043000   12.414843    0.061165     -7.283073    37    C2H   36   
329   H5     1      h_1          h_1    0.043000   13.051417    1.450999     -8.064458    37    C2H   36   
330   H6     1      h_1          h_1    0.043000   12.223810    1.485849     -6.462739    37    C2H   36   
331   H7     1      h_1          h_1    0.043000   10.635741    2.320063     -8.209377    37    C2H   36   
332   H8     1      h_1          h_1    0.043000   10.102174    0.736850     -7.513616    37    C2H   36   
333   H9     1      h_1o         h_1o   0.418000   9.684692     0.891388     -9.649890    37    C2H   36   
334   C1     6      c_4          c_4    -0.129000  14.553314    -3.451050    -13.970667   38    C2H   37   
335   C2     6      c_4o         c_4o   0.179000   14.126882    -3.259362    -12.570643   38    C2H   37   
336   O3     8      o_2          o_2    -0.683000  13.181237    -4.194553    -12.191765   38    C2H   37   
337   H4     1      h_1          h_1    0.043000   15.220371    -2.630434    -14.367057   38    C2H   37   
338   H5     1      h_1          h_1    0.043000   15.101015    -4.327003    -14.005662   38    C2H   37   
339   H6     1      h_1          h_1    0.043000   13.598563    -3.589737    -14.547419   38    C2H   37   
340   H7     1      h_1          h_1    0.043000   13.650075    -2.295740    -12.500212   38    C2H   37   
341   H8     1      h_1          h_1    0.043000   14.981819    -3.357583    -11.821480   38    C2H   37   
342   H9     1      h_1o         h_1o   0.418000   12.910576    -4.195163    -11.226188   38    C2H   37   
343   C1     6      c_4          c_4    -0.129000  -9.425261    -7.874155    -0.685484    39    C2H   38   
344   C2     6      c_4o         c_4o   0.179000   -9.763787    -6.375955    -0.683739    39    C2H   38   
345   O3     8      o_2          o_2    -0.683000  -9.522855    -5.838640    -1.955259    39    C2H   38   
346   H4     1      h_1          h_1    0.043000   -8.371018    -8.028027    -0.945658    39    C2H   38   
347   H5     1      h_1          h_1    0.043000   -9.576124    -8.270571    0.393819     39    C2H   38   
348   H6     1      h_1          h_1    0.043000   -10.034192   -8.404329    -1.395065    39    C2H   38   
349   H7     1      h_1          h_1    0.043000   -9.087454    -5.821404    0.015985     39    C2H   38   
350   H8     1      h_1          h_1    0.043000   -10.759729   -6.243229    -0.329570    39    C2H   38   
351   H9     1      h_1o         h_1o   0.418000   -9.586527    -4.879060    -1.814210    39    C2H   38   
352   C1     6      c_4          c_4    -0.129000  2.605586     2.021681     12.369861    40    C2H   39   
353   C2     6      c_4o         c_4o   0.179000   1.414076     2.475192     13.159133    40    C2H   39   
354   O3     8      o_2          o_2    -0.683000  0.191457     2.281604     12.414403    40    C2H   39   
355   H4     1      h_1          h_1    0.043000   2.536428     0.966892     12.059039    40    C2H   39   
356   H5     1      h_1          h_1    0.043000   2.702631     2.548946     11.373842    40    C2H   39   
357   H6     1      h_1          h_1    0.043000   3.570688     2.141685     12.860507    40    C2H   39   
358   H7     1      h_1          h_1    0.043000   1.532884     3.573982     13.374306    40    C2H   39   
359   H8     1      h_1          h_1    0.043000   1.347193     1.915929     14.120971    40    C2H   39   
360   H9     1      h_1o         h_1o   0.418000   -0.554180    2.503442     13.059404    40    C2H   39   
361   C1     6      c_4          c_4    -0.129000  6.127076     13.657210    5.270744     41    C2H   40   
362   C2     6      c_4o         c_4o   0.179000   6.378536     12.242437    4.857954     41    C2H   40   
363   O3     8      o_2          o_2    -0.683000  7.529982     11.814798    5.619000     41    C2H   40   
364   H4     1      h_1          h_1    0.043000   7.041184     14.313519    5.376053     41    C2H   40   
365   H5     1      h_1          h_1    0.043000   5.395088     14.222287    4.674076     41    C2H   40   
366   H6     1      h_1          h_1    0.043000   5.625852     13.622263    6.253712     41    C2H   40   
367   H7     1      h_1          h_1    0.043000   6.718274     12.261815    3.815594     41    C2H   40   
368   H8     1      h_1          h_1    0.043000   5.488395     11.632822    5.001734     41    C2H   40   
369   H9     1      h_1o         h_1o   0.418000   7.143034     11.411852    6.451255     41    C2H   40   
370   C1     6      c_4          c_4    -0.129000  -6.106875    7.320242     -6.855655    42    C2H   41   
371   C2     6      c_4o         c_4o   0.179000   -7.569034    7.579709     -6.617131    42    C2H   41   
372   O3     8      o_2          o_2    -0.683000  -8.485451    6.495400     -7.007020    42    C2H   41   
373   H4     1      h_1          h_1    0.043000   -5.513413    8.118548     -6.372346    42    C2H   41   
374   H5     1      h_1          h_1    0.043000   -5.790552    6.320229     -6.499533    42    C2H   41   
375   H6     1      h_1          h_1    0.043000   -5.885773    7.216957     -7.884748    42    C2H   41   
376   H7     1      h_1          h_1    0.043000   -7.770973    8.629032     -6.991941    42    C2H   41   
377   H8     1      h_1          h_1    0.043000   -7.667133    7.699581     -5.534366    42    C2H   41   
378   H9     1      h_1o         h_1o   0.418000   -8.576713    6.585094     -7.933603    42    C2H   41   
379   C1     6      c_4          c_4    -0.129000  -3.688001    11.407380    9.437077     43    C2H   42   
380   C2     6      c_4o         c_4o   0.179000   -4.958237    11.742878    8.591387     43    C2H   42   
381   O3     8      o_2          o_2    -0.683000  -6.143712    11.175276    9.139064     43    C2H   42   
382   H4     1      h_1          h_1    0.043000   -2.894023    12.124214    9.220873     43    C2H   42   
383   H5     1      h_1          h_1    0.043000   -3.918445    11.520151    10.477817    43    C2H   42   
384   H6     1      h_1          h_1    0.043000   -3.268354    10.353166    9.313774     43    C2H   42   
385   H7     1      h_1          h_1    0.043000   -4.676056    11.515846    7.607226     43    C2H   42   
386   H8     1      h_1          h_1    0.043000   -4.961360    12.800945    8.528261     43    C2H   42   
387   H9     1      h_1o         h_1o   0.418000   -6.860451    11.607157    8.603955     43    C2H   42   
388   C1     6      c_4          c_4    -0.129000  -5.187746    -4.299796    -0.788905    44    C2H   43   
389   C2     6      c_4o         c_4o   0.179000   -6.502561    -4.081231    -0.235908    44    C2H   43   
390   O3     8      o_2          o_2    -0.683000  -7.081950    -2.810749    -0.547869    44    C2H   43   
391   H4     1      h_1          h_1    0.043000   -4.977347    -5.353471    -0.590450    44    C2H   43   
392   H5     1      h_1          h_1    0.043000   -5.199733    -4.026993    -1.911889    44    C2H   43   
393   H6     1      h_1          h_1    0.043000   -4.392958    -3.701741    -0.335071    44    C2H   43   
394   H7     1      h_1          h_1    0.043000   -6.605803    -4.336625    0.800517     44    C2H   43   
395   H8     1      h_1          h_1    0.043000   -7.195956    -4.796176    -0.650884    44    C2H   43   
396   H9     1      h_1o         h_1o   0.418000   -6.433935    -2.071909    -0.252705    44    C2H   43   
397   C1     6      c_4          c_4    -0.129000  -8.240421    -3.526199    -16.149856   45    C2H   44   
398   C2     6      c_4o         c_4o   0.179000   -9.116673    -3.319518    -14.869922   45    C2H   44   
399   O3     8      o_2          o_2    -0.683000  -9.248092    -1.917009    -14.415705   45    C2H   44   
400   H4     1      h_1          h_1    0.043000   -7.250541    -3.162590    -16.005828   45    C2H   44   
401   H5     1      h_1          h_1    0.043000   -8.198796    -4.571851    -16.579047   45    C2H   44   
402   H6     1      h_1          h_1    0.043000   -8.629450    -2.870839    -16.952837   45    C2H   44   
403   H7     1      h_1          h_1    0.043000   -8.657700    -3.950413    -14.116193   45    C2H   44   
404   H8     1      h_1          h_1    0.043000   -10.065163   -3.759391    -15.207231   45    C2H   44   
405   H9     1      h_1o         h_1o   0.418000   -9.978679    -1.954344    -13.767539   45    C2H   44   
406   C1     6      c_4          c_4    -0.129000  5.015030     2.422674     -7.215992    46    C2H   45   
407   C2     6      c_4o         c_4o   0.179000   5.690523     3.735126     -7.475489    46    C2H   45   
408   O3     8      o_2          o_2    -0.683000  6.821639     3.473647     -8.319000    46    C2H   45   
409   H4     1      h_1          h_1    0.043000   4.718782     1.990596     -8.187270    46    C2H   45   
410   H5     1      h_1          h_1    0.043000   5.714502     1.726507     -6.665309    46    C2H   45   
411   H6     1      h_1          h_1    0.043000   4.177541     2.499236     -6.526171    46    C2H   45   
412   H7     1      h_1          h_1    0.043000   6.114972     4.143273     -6.507692    46    C2H   45   
413   H8     1      h_1          h_1    0.043000   5.047089     4.543175     -7.893634    46    C2H   45   
414   H9     1      h_1o         h_1o   0.418000   6.981810     4.239331     -8.952168    46    C2H   45   
415   C1     6      c_4          c_4    -0.129000  -7.335795    6.311194     1.298583     47    C2H   46   
416   C2     6      c_4o         c_4o   0.179000   -8.057088    5.031623     1.709922     47    C2H   46   
417   O3     8      o_2          o_2    -0.683000  -8.603868    4.308850     0.587236     47    C2H   46   
418   H4     1      h_1          h_1    0.043000   -7.076901    6.879556     2.152638     47    C2H   46   
419   H5     1      h_1          h_1    0.043000   -6.365810    6.112183     0.696772     47    C2H   46   
420   H6     1      h_1          h_1    0.043000   -7.987989    6.793698     0.583595     47    C2H   46   
421   H7     1      h_1          h_1    0.043000   -8.960215    5.130148     2.321050     47    C2H   46   
422   H8     1      h_1          h_1    0.043000   -7.350527    4.355675     2.210683     47    C2H   46   
423   H9     1      h_1o         h_1o   0.418000   -9.229399    3.648687     0.979015     47    C2H   46   
424   C1     6      c_4          c_4    -0.129000  -9.931594    -12.030404   -10.559828   48    C2H   47   
425   C2     6      c_4o         c_4o   0.179000   -10.884071   -13.149780   -10.049698   48    C2H   47   
426   O3     8      o_2          o_2    -0.683000  -10.660674   -13.508342   -8.686591    48    C2H   47   
427   H4     1      h_1          h_1    0.043000   -9.914526    -12.097778   -11.649279   48    C2H   47   
428   H5     1      h_1          h_1    0.043000   -10.351022   -11.056731   -10.378487   48    C2H   47   
429   H6     1      h_1          h_1    0.043000   -8.810159    -12.020616   -10.291919   48    C2H   47   
430   H7     1      h_1          h_1    0.043000   -10.735033   -14.000274   -10.698048   48    C2H   47   
431   H8     1      h_1          h_1    0.043000   -11.915972   -12.765053   -10.187730   48    C2H   47   
432   H9     1      h_1o         h_1o   0.418000   -10.872067   -14.454616   -8.637681    48    C2H   47   
433   C1     6      c_4          c_4    -0.129000  -2.260879    -6.056477    7.960792     49    C2H   48   
434   C2     6      c_4o         c_4o   0.179000   -2.095112    -5.177014    9.186942     49    C2H   48   
435   O3     8      o_2          o_2    -0.683000  -2.868433    -5.753369    10.147450    49    C2H   48   
436   H4     1      h_1          h_1    0.043000   -3.205695    -5.891251    7.497509     49    C2H   48   
437   H5     1      h_1          h_1    0.043000   -1.513263    -5.880498    7.140682     49    C2H   48   
438   H6     1      h_1          h_1    0.043000   -2.229603    -7.084866    8.185236     49    C2H   48   
439   H7     1      h_1          h_1    0.043000   -2.513252    -4.188958    9.035711     49    C2H   48   
440   H8     1      h_1          h_1    0.043000   -1.056188    -5.084582    9.499533     49    C2H   48   
441   H9     1      h_1o         h_1o   0.418000   -2.218825    -6.296879    10.718436    49    C2H   48   
442   C1     6      c_4          c_4    -0.129000  5.965247     0.908942     -11.152320   50    C2H   49   
443   C2     6      c_4o         c_4o   0.179000   6.710038     0.528237     -9.870836    50    C2H   49   
444   O3     8      o_2          o_2    -0.683000  7.828782     1.344859     -9.648642    50    C2H   49   
445   H4     1      h_1          h_1    0.043000   6.575845     0.634120     -11.993388   50    C2H   49   
446   H5     1      h_1          h_1    0.043000   5.075939     0.272252     -11.319653   50    C2H   49   
447   H6     1      h_1          h_1    0.043000   5.669805     1.996227     -11.139311   50    C2H   49   
448   H7     1      h_1          h_1    0.043000   7.032745     -0.524684    -10.014099   50    C2H   49   
449   H8     1      h_1          h_1    0.043000   6.063115     0.429345     -9.015063    50    C2H   49   
450   H9     1      h_1o         h_1o   0.418000   7.316102     2.150552     -9.341440    50    C2H   49   
451   C1     6      c_4          c_4    -0.129000  12.381968    -0.449668    11.513997    51    C2H   50   
452   C2     6      c_4o         c_4o   0.179000   11.138200    0.465877     11.145155    51    C2H   50   
453   O3     8      o_2          o_2    -0.683000  10.082394    0.288302     12.166547    51    C2H   50   
454   H4     1      h_1          h_1    0.043000   13.216953    -0.284085    10.874172    51    C2H   50   
455   H5     1      h_1          h_1    0.043000   12.687685    -0.178787    12.512831    51    C2H   50   
456   H6     1      h_1          h_1    0.043000   12.243841    -1.505017    11.419928    51    C2H   50   
457   H7     1      h_1          h_1    0.043000   10.808574    0.265055     10.102371    51    C2H   50   
458   H8     1      h_1          h_1    0.043000   11.472743    1.537051     11.260540    51    C2H   50   
459   H9     1      h_1o         h_1o   0.418000   9.919242     -0.671903    12.132396    51    C2H   50   
460   C1     6      c_4          c_4    -0.129000  -7.898335    8.640217     -12.103940   52    C2H   51   
461   C2     6      c_4o         c_4o   0.179000   -8.596819    8.148673     -10.774715   52    C2H   51   
462   O3     8      o_2          o_2    -0.683000  -7.957468    7.020610     -10.131831   52    C2H   51   
463   H4     1      h_1          h_1    0.043000   -7.763607    7.843940     -12.818696   52    C2H   51   
464   H5     1      h_1          h_1    0.043000   -8.440128    9.413384     -12.612733   52    C2H   51   
465   H6     1      h_1          h_1    0.043000   -6.876182    9.073008     -11.993637   52    C2H   51   
466   H7     1      h_1          h_1    0.043000   -9.624170    7.897783     -11.012040   52    C2H   51   
467   H8     1      h_1          h_1    0.043000   -8.483486    9.036789     -10.014143   52    C2H   51   
468   H9     1      h_1o         h_1o   0.418000   -7.976949    6.270412     -10.804197   52    C2H   51   
469   C1     6      c_4          c_4    -0.129000  1.623381     -4.557417    -14.106649   53    C2H   52   
470   C2     6      c_4o         c_4o   0.179000   2.813436     -5.387825    -13.879916   53    C2H   52   
471   O3     8      o_2          o_2    -0.683000  2.699053     -6.693847    -14.533335   53    C2H   52   
472   H4     1      h_1          h_1    0.043000   1.821602     -3.648394    -14.677144   53    C2H   52   
473   H5     1      h_1          h_1    0.043000   0.749373     -5.083896    -14.507649   53    C2H   52   
474   H6     1      h_1          h_1    0.043000   1.305420     -4.143711    -13.167336   53    C2H   52   
475   H7     1      h_1          h_1    0.043000   2.917091     -5.452160    -12.789326   53    C2H   52   
476   H8     1      h_1          h_1    0.043000   3.730982     -4.765088    -14.195340   53    C2H   52   
477   H9     1      h_1o         h_1o   0.418000   2.844029     -6.529194    -15.512940   53    C2H   52   
478   C1     6      c_4          c_4    -0.129000  5.808933     2.366953     -2.727419    54    C2H   53   
479   C2     6      c_4o         c_4o   0.179000   4.992718     1.475805     -1.753446    54    C2H   53   
480   O3     8      o_2          o_2    -0.683000  5.297471     1.770702     -0.383498    54    C2H   53   
481   H4     1      h_1          h_1    0.043000   6.863001     2.185429     -2.725648    54    C2H   53   
482   H5     1      h_1          h_1    0.043000   5.496406     2.207548     -3.768893    54    C2H   53   
483   H6     1      h_1          h_1    0.043000   5.597175     3.367590     -2.384713    54    C2H   53   
484   H7     1      h_1          h_1    0.043000   5.123668     0.430102     -1.855079    54    C2H   53   
485   H8     1      h_1          h_1    0.043000   3.883072     1.634986     -1.851433    54    C2H   53   
486   H9     1      h_1o         h_1o   0.418000   4.576439     1.246171     0.076021     54    C2H   53   
487   C1     6      c_4          c_4    -0.129000  -5.626804    -11.329748   -7.739353    55    C2H   54   
488   C2     6      c_4o         c_4o   0.179000   -4.115713    -11.100329   -7.511190    55    C2H   54   
489   O3     8      o_2          o_2    -0.683000  -4.120014    -9.930650    -6.763618    55    C2H   54   
490   H4     1      h_1          h_1    0.043000   -6.020699    -10.684633   -8.554259    55    C2H   54   
491   H5     1      h_1          h_1    0.043000   -5.759651    -12.340245   -8.091024    55    C2H   54   
492   H6     1      h_1          h_1    0.043000   -6.108212    -11.256844   -6.750282    55    C2H   54   
493   H7     1      h_1          h_1    0.043000   -3.661376    -11.038775   -8.514773    55    C2H   54   
494   H8     1      h_1          h_1    0.043000   -3.577356    -11.865819   -6.990365    55    C2H   54   
495   H9     1      h_1o         h_1o   0.418000   -4.949468    -10.013248   -6.293438    55    C2H   54   
496   C1     6      c_4          c_4    -0.129000  3.045532     -2.244216    5.637306     56    C2H   55   
497   C2     6      c_4o         c_4o   0.179000   2.158935     -1.140378    5.103954     56    C2H   55   
498   O3     8      o_2          o_2    -0.683000  0.794323     -1.230494    5.568562     56    C2H   55   
499   H4     1      h_1          h_1    0.043000   2.480999     -3.197380    5.715904     56    C2H   55   
500   H5     1      h_1          h_1    0.043000   3.903230     -2.582973    5.096685     56    C2H   55   
501   H6     1      h_1          h_1    0.043000   3.320709     -1.950141    6.683887     56    C2H   55   
502   H7     1      h_1          h_1    0.043000   2.225344     -1.170019    4.087880     56    C2H   55   
503   H8     1      h_1          h_1    0.043000   2.734119     -0.283758    5.366106     56    C2H   55   
504   H9     1      h_1o         h_1o   0.418000   0.816484     -1.324325    6.540284     56    C2H   55   
505   C1     6      c_4          c_4    -0.129000  12.609501    8.901777     11.069016    57    C2H   56   
506   C2     6      c_4o         c_4o   0.179000   11.514627    9.961878     11.217010    57    C2H   56   
507   O3     8      o_2          o_2    -0.683000  12.099770    11.275713    11.031835    57    C2H   56   
508   H4     1      h_1          h_1    0.043000   13.152959    9.077060     10.150489    57    C2H   56   
509   H5     1      h_1          h_1    0.043000   13.382125    9.004257     11.833797    57    C2H   56   
510   H6     1      h_1          h_1    0.043000   12.328171    7.825134     11.155089    57    C2H   56   
511   H7     1      h_1          h_1    0.043000   11.010414    9.796483     12.233542    57    C2H   56   
512   H8     1      h_1          h_1    0.043000   10.747498    9.868183     10.461973    57    C2H   56   
513   H9     1      h_1o         h_1o   0.418000   12.977121    11.162914    11.437253    57    C2H   56   
514   C1     6      c_4          c_4    -0.129000  7.621037     1.280505     9.514439     58    C2H   57   
515   C2     6      c_4o         c_4o   0.179000   7.583078     0.109390     8.473163     58    C2H   57   
516   O3     8      o_2          o_2    -0.683000  7.496517     -1.096451    9.127318     58    C2H   57   
517   H4     1      h_1          h_1    0.043000   6.844415     1.373414     10.268587    58    C2H   57   
518   H5     1      h_1          h_1    0.043000   8.587201     1.218744     10.150635    58    C2H   57   
519   H6     1      h_1          h_1    0.043000   7.731789     2.163023     8.884056     58    C2H   57   
520   H7     1      h_1          h_1    0.043000   8.638002     0.040186     7.984736     58    C2H   57   
521   H8     1      h_1          h_1    0.043000   6.751902     0.278493     7.788008     58    C2H   57   
522   H9     1      h_1o         h_1o   0.418000   6.542234     -1.148226    9.480907     58    C2H   57   
523   C1     6      c_4          c_4    -0.129000  -0.942155    -1.962506    -2.878593    59    C2H   58   
524   C2     6      c_4o         c_4o   0.179000   -1.322697    -2.455958    -4.363731    59    C2H   58   
525   O3     8      o_2          o_2    -0.683000  -0.126999    -2.489295    -5.154933    59    C2H   58   
526   H4     1      h_1          h_1    0.043000   -0.350346    -1.070063    -2.751857    59    C2H   58   
527   H5     1      h_1          h_1    0.043000   -1.862643    -1.944708    -2.243101    59    C2H   58   
528   H6     1      h_1          h_1    0.043000   -0.449938    -2.780183    -2.267680    59    C2H   58   
529   H7     1      h_1          h_1    0.043000   -2.022351    -1.753716    -4.722668    59    C2H   58   
530   H8     1      h_1          h_1    0.043000   -1.840196    -3.470081    -4.304707    59    C2H   58   
531   H9     1      h_1o         h_1o   0.418000   -0.282715    -1.666274    -5.698047    59    C2H   58   
532   C1     6      c_4          c_4    -0.129000  6.183027     0.875644     13.031779    60    C2H   59   
533   C2     6      c_4o         c_4o   0.179000   6.663121     -0.571349    13.122335    60    C2H   59   
534   O3     8      o_2          o_2    -0.683000  5.564184     -1.478560    12.938078    60    C2H   59   
535   H4     1      h_1          h_1    0.043000   5.776077     0.998463     12.054351    60    C2H   59   
536   H5     1      h_1          h_1    0.043000   5.433799     0.904107     13.851477    60    C2H   59   
537   H6     1      h_1          h_1    0.043000   7.083129     1.503967     13.131259    60    C2H   59   
538   H7     1      h_1          h_1    0.043000   7.021610     -0.680160    14.142062    60    C2H   59   
539   H8     1      h_1          h_1    0.043000   7.569679     -0.774521    12.489558    60    C2H   59   
540   H9     1      h_1o         h_1o   0.418000   5.860301     -2.295684    13.447851    60    C2H   59   
541   C1     6      c_4          c_4    -0.129000  -0.314777    -7.883541    13.833622    61    C2H   60   
542   C2     6      c_4o         c_4o   0.179000   -0.757936    -7.961608    12.447715    61    C2H   60   
543   O3     8      o_2          o_2    -0.683000  -0.355260    -6.874864    11.646088    61    C2H   60   
544   H4     1      h_1          h_1    0.043000   0.786642     -8.018559    13.884247    61    C2H   60   
545   H5     1      h_1          h_1    0.043000   -0.482235    -6.898395    14.318299    61    C2H   60   
546   H6     1      h_1          h_1    0.043000   -0.800641    -8.601301    14.433975    61    C2H   60   
547   H7     1      h_1          h_1    0.043000   -1.850209    -7.997773    12.276804    61    C2H   60   
548   H8     1      h_1          h_1    0.043000   -0.488192    -8.911960    12.066778    61    C2H   60   
549   H9     1      h_1o         h_1o   0.418000   0.583451     -6.665792    11.927007    61    C2H   60   
550   C1     6      c_4          c_4    -0.129000  14.371317    -7.592038    -1.728705    62    C2H   61   
551   C2     6      c_4o         c_4o   0.179000   13.803301    -7.187861    -3.134782    62    C2H   61   
552   O3     8      o_2          o_2    -0.683000  14.276339    -8.002432    -4.236875    62    C2H   61   
553   H4     1      h_1          h_1    0.043000   13.966260    -8.577847    -1.308778    62    C2H   61   
554   H5     1      h_1          h_1    0.043000   15.470710    -7.558762    -1.733671    62    C2H   61   
555   H6     1      h_1          h_1    0.043000   13.975780    -6.856616    -1.044840    62    C2H   61   
556   H7     1      h_1          h_1    0.043000   14.016783    -6.108600    -3.340423    62    C2H   61   
557   H8     1      h_1          h_1    0.043000   12.746824    -7.128888    -3.049142    62    C2H   61   
558   H9     1      h_1o         h_1o   0.418000   15.258400    -7.755084    -4.354585    62    C2H   61   
559   C1     6      c_4          c_4    -0.129000  -7.631843    -1.236313    -8.574769    63    C2H   62   
560   C2     6      c_4o         c_4o   0.179000   -8.804484    -2.093685    -8.950355    63    C2H   62   
561   O3     8      o_2          o_2    -0.683000  -10.135890   -1.627442    -8.564118    63    C2H   62   
562   H4     1      h_1          h_1    0.043000   -6.700101    -1.810894    -8.565721    63    C2H   62   
563   H5     1      h_1          h_1    0.043000   -7.534698    -0.461535    -9.323170    63    C2H   62   
564   H6     1      h_1          h_1    0.043000   -7.629329    -0.816820    -7.587462    63    C2H   62   
565   H7     1      h_1          h_1    0.043000   -8.686765    -3.064684    -8.398333    63    C2H   62   
566   H8     1      h_1          h_1    0.043000   -8.885701    -2.260717    -10.017426   63    C2H   62   
567   H9     1      h_1o         h_1o   0.418000   -10.746071   -2.192415    -9.061355    63    C2H   62   
568   C1     6      c_4          c_4    -0.129000  -0.033255    3.055712     4.280581     64    C2H   63   
569   C2     6      c_4o         c_4o   0.179000   0.048670     1.788144     5.042970     64    C2H   63   
570   O3     8      o_2          o_2    -0.683000  -1.150490    1.024073     5.017341     64    C2H   63   
571   H4     1      h_1          h_1    0.043000   1.019033     3.255196     4.027121     64    C2H   63   
572   H5     1      h_1          h_1    0.043000   -0.591143    3.012576     3.326991     64    C2H   63   
573   H6     1      h_1          h_1    0.043000   -0.443477    3.960671     4.857604     64    C2H   63   
574   H7     1      h_1          h_1    0.043000   0.483502     1.964458     6.002680     64    C2H   63   
575   H8     1      h_1          h_1    0.043000   0.811230     1.151705     4.628658     64    C2H   63   
576   H9     1      h_1o         h_1o   0.418000   -0.816840    0.161048     5.383721     64    C2H   63   
577   C1     6      c_4          c_4    -0.129000  1.051538     12.766959    4.467820     65    C2H   64   
578   C2     6      c_4o         c_4o   0.179000   2.526995     12.679532    4.031305     65    C2H   64   
579   O3     8      o_2          o_2    -0.683000  3.008268     11.436142    4.418655     65    C2H   64   
580   H4     1      h_1          h_1    0.043000   0.667331     13.781389    4.434097     65    C2H   64   
581   H5     1      h_1          h_1    0.043000   0.474105     12.202822    3.686891     65    C2H   64   
582   H6     1      h_1          h_1    0.043000   0.872362     12.303990    5.437063     65    C2H   64   
583   H7     1      h_1          h_1    0.043000   3.153432     13.494565    4.520898     65    C2H   64   
584   H8     1      h_1          h_1    0.043000   2.562960     12.786020    2.934796     65    C2H   64   
585   H9     1      h_1o         h_1o   0.418000   3.518291     11.126039    3.598374     65    C2H   64   
586   C1     6      c_4          c_4    -0.129000  1.665876     1.247641     -5.348922    66    C2H   65   
587   C2     6      c_4o         c_4o   0.179000   1.342796     0.474532     -6.617562    66    C2H   65   
588   O3     8      o_2          o_2    -0.683000  -0.072463    0.116582     -6.696107    66    C2H   65   
589   H4     1      h_1          h_1    0.043000   2.603975     1.725547     -5.333825    66    C2H   65   
590   H5     1      h_1          h_1    0.043000   0.879167     2.026794     -5.284599    66    C2H   65   
591   H6     1      h_1          h_1    0.043000   1.488123     0.464742     -4.555224    66    C2H   65   
592   H7     1      h_1          h_1    0.043000   2.086152     -0.329637    -6.656702    66    C2H   65   
593   H8     1      h_1          h_1    0.043000   1.580838     1.095623     -7.537305    66    C2H   65   
594   H9     1      h_1o         h_1o   0.418000   -0.541441    0.895073     -6.996327    66    C2H   65   
595   C1     6      c_4          c_4    -0.129000  8.387880     8.143971     5.278859     67    C2H   66   
596   C2     6      c_4o         c_4o   0.179000   7.401781     8.645863     4.228886     67    C2H   66   
597   O3     8      o_2          o_2    -0.683000  6.841449     7.476253     3.687342     67    C2H   66   
598   H4     1      h_1          h_1    0.043000   9.177412     8.866715     5.523135     67    C2H   66   
599   H5     1      h_1          h_1    0.043000   7.754653     8.041286     6.153911     67    C2H   66   
600   H6     1      h_1          h_1    0.043000   8.754532     7.064766     5.095130     67    C2H   66   
601   H7     1      h_1          h_1    0.043000   7.952962     9.208316     3.475013     67    C2H   66   
602   H8     1      h_1          h_1    0.043000   6.759460     9.305424     4.693928     67    C2H   66   
603   H9     1      h_1o         h_1o   0.418000   6.089126     7.726294     3.094676     67    C2H   66   
604   C1     6      c_4          c_4    -0.129000  -10.481286   -5.081598    -11.513039   68    C2H   67   
605   C2     6      c_4o         c_4o   0.179000   -10.658886   -4.812343    -10.051734   68    C2H   67   
606   O3     8      o_2          o_2    -0.683000  -11.472581   -3.719799    -9.766575    68    C2H   67   
607   H4     1      h_1          h_1    0.043000   -9.611885    -5.641226    -11.704843   68    C2H   67   
608   H5     1      h_1          h_1    0.043000   -11.173993   -5.763966    -11.954816   68    C2H   67   
609   H6     1      h_1          h_1    0.043000   -10.392887   -4.176451    -12.122700   68    C2H   67   
610   H7     1      h_1          h_1    0.043000   -9.668898    -4.598490    -9.642820    68    C2H   67   
611   H8     1      h_1          h_1    0.043000   -10.927978   -5.641813    -9.366508    68    C2H   67   
612   H9     1      h_1o         h_1o   0.418000   -12.405500   -4.089967    -9.712667    68    C2H   67   
613   C1     6      c_4          c_4    -0.129000  4.988356     -13.455152   -0.945083    69    C2H   68   
614   C2     6      c_4o         c_4o   0.179000   6.396082     -13.506079   -0.478629    69    C2H   68   
615   O3     8      o_2          o_2    -0.683000  6.478968     -14.264356   0.728020     69    C2H   68   
616   H4     1      h_1          h_1    0.043000   4.270833     -12.820378   -0.310081    69    C2H   68   
617   H5     1      h_1          h_1    0.043000   4.889143     -13.101681   -1.980957    69    C2H   68   
618   H6     1      h_1          h_1    0.043000   4.592225     -14.472630   -1.060478    69    C2H   68   
619   H7     1      h_1          h_1    0.043000   6.742744     -12.498981   -0.293541    69    C2H   68   
620   H8     1      h_1          h_1    0.043000   7.045936     -13.937895   -1.209133    69    C2H   68   
621   H9     1      h_1o         h_1o   0.418000   7.489655     -14.254155   0.845610     69    C2H   68   
622   C1     6      c_4          c_4    -0.129000  -2.445904    -3.136085    6.168869     70    C2H   69   
623   C2     6      c_4o         c_4o   0.179000   -3.226695    -2.067767    5.342387     70    C2H   69   
624   O3     8      o_2          o_2    -0.683000  -3.953072    -1.092178    6.160785     70    C2H   69   
625   H4     1      h_1          h_1    0.043000   -2.192784    -4.021480    5.541277     70    C2H   69   
626   H5     1      h_1          h_1    0.043000   -1.452284    -2.808089    6.528364     70    C2H   69   
627   H6     1      h_1          h_1    0.043000   -2.972568    -3.479215    7.100934     70    C2H   69   
628   H7     1      h_1          h_1    0.043000   -3.954736    -2.675845    4.704859     70    C2H   69   
629   H8     1      h_1          h_1    0.043000   -2.388948    -1.582945    4.766611     70    C2H   69   
630   H9     1      h_1o         h_1o   0.418000   -4.559394    -1.615875    6.676995     70    C2H   69   
631   C1     6      c_4          c_4    -0.129000  4.836268     -6.007273    -2.894776    71    C2H   70   
632   C2     6      c_4o         c_4o   0.179000   4.857968     -6.458358    -4.330122    71    C2H   70   
633   O3     8      o_2          o_2    -0.683000  3.796350     -7.398682    -4.549254    71    C2H   70   
634   H4     1      h_1          h_1    0.043000   5.595303     -5.349187    -2.662304    71    C2H   70   
635   H5     1      h_1          h_1    0.043000   3.951019     -5.428821    -2.715521    71    C2H   70   
636   H6     1      h_1          h_1    0.043000   4.974586     -6.869977    -2.138411    71    C2H   70   
637   H7     1      h_1          h_1    0.043000   5.790723     -6.929819    -4.546185    71    C2H   70   
638   H8     1      h_1          h_1    0.043000   4.736058     -5.558060    -4.911225    71    C2H   70   
639   H9     1      h_1o         h_1o   0.418000   3.893161     -7.735581    -5.454094    71    C2H   70   
640   C1     6      c_4          c_4    -0.129000  -8.364432    4.101000     11.269417    72    C2H   71   
641   C2     6      c_4o         c_4o   0.179000   -7.223775    4.766488     10.438691    72    C2H   71   
642   O3     8      o_2          o_2    -0.683000  -6.323186    3.829735     9.859142     72    C2H   71   
643   H4     1      h_1          h_1    0.043000   -8.035426    3.645476     12.183615    72    C2H   71   
644   H5     1      h_1          h_1    0.043000   -9.227353    4.798526     11.387414    72    C2H   71   
645   H6     1      h_1          h_1    0.043000   -8.736830    3.275560     10.601702    72    C2H   71   
646   H7     1      h_1          h_1    0.043000   -6.635977    5.541698     11.012877    72    C2H   71   
647   H8     1      h_1          h_1    0.043000   -7.709897    5.277292     9.640624     72    C2H   71   
648   H9     1      h_1o         h_1o   0.418000   -5.709057    4.374491     9.358694     72    C2H   71   
649   C1     6      c_4          c_4    -0.129000  -10.451600   11.219196    -7.279705    73    C2H   72   
650   C2     6      c_4o         c_4o   0.179000   -11.292080   10.393264    -8.307466    73    C2H   72   
651   O3     8      o_2          o_2    -0.683000  -11.642455   11.310738    -9.301864    73    C2H   72   
652   H4     1      h_1          h_1    0.043000   -11.162380   12.058367    -6.870773    73    C2H   72   
653   H5     1      h_1          h_1    0.043000   -10.313020   10.566572    -6.413084    73    C2H   72   
654   H6     1      h_1          h_1    0.043000   -9.536000    11.552282    -7.696627    73    C2H   72   
655   H7     1      h_1          h_1    0.043000   -12.174835   10.033727    -7.703269    73    C2H   72   
656   H8     1      h_1          h_1    0.043000   -10.803870   9.453542     -8.675187    73    C2H   72   
657   H9     1      h_1o         h_1o   0.418000   -12.254686   10.867704    -9.917998    73    C2H   72   
658   C1     6      c_4          c_4    -0.129000  -8.654793    3.682379     -3.936897    74    C2H   73   
659   C2     6      c_4o         c_4o   0.179000   -8.748975    4.151998     -2.499527    74    C2H   73   
660   O3     8      o_2          o_2    -0.683000  -7.467252    4.153189     -1.855202    74    C2H   73   
661   H4     1      h_1          h_1    0.043000   -9.607793    3.614029     -4.427686    74    C2H   73   
662   H5     1      h_1          h_1    0.043000   -8.010803    4.312382     -4.522241    74    C2H   73   
663   H6     1      h_1          h_1    0.043000   -8.177663    2.709205     -4.043751    74    C2H   73   
664   H7     1      h_1          h_1    0.043000   -9.435389    3.554063     -1.846293    74    C2H   73   
665   H8     1      h_1          h_1    0.043000   -9.051297    5.153146     -2.550191    74    C2H   73   
666   H9     1      h_1o         h_1o   0.418000   -7.545475    4.573921     -0.928103    74    C2H   73   
667   C1     6      c_4          c_4    -0.129000  -9.221422    -6.291425    8.085017     75    C2H   74   
668   C2     6      c_4o         c_4o   0.179000   -10.009168   -5.050720    7.644302     75    C2H   74   
669   O3     8      o_2          o_2    -0.683000  -11.381865   -5.356647    7.925368     75    C2H   74   
670   H4     1      h_1          h_1    0.043000   -8.187079    -6.093919    7.952870     75    C2H   74   
671   H5     1      h_1          h_1    0.043000   -9.459751    -6.597279    9.126106     75    C2H   74   
672   H6     1      h_1          h_1    0.043000   -9.577615    -7.113201    7.437441     75    C2H   74   
673   H7     1      h_1          h_1    0.043000   -9.778699    -4.986735    6.539642     75    C2H   74   
674   H8     1      h_1          h_1    0.043000   -9.659637    -4.139875    8.087146     75    C2H   74   
675   H9     1      h_1o         h_1o   0.418000   -11.554131   -5.183545    8.879959     75    C2H   74   
676   C1     6      c_4          c_4    -0.129000  -12.052690   -5.758980    -6.196273    76    C2H   75   
677   C2     6      c_4o         c_4o   0.179000   -11.390995   -5.495160    -4.896435    76    C2H   75   
678   O3     8      o_2          o_2    -0.683000  -10.895052   -6.763376    -4.222441    76    C2H   75   
679   H4     1      h_1          h_1    0.043000   -12.280134   -4.862486    -6.772107    76    C2H   75   
680   H5     1      h_1          h_1    0.043000   -11.422813   -6.440126    -6.845636    76    C2H   75   
681   H6     1      h_1          h_1    0.043000   -12.947855   -6.290769    -5.979715    76    C2H   75   
682   H7     1      h_1          h_1    0.043000   -11.990127   -4.884822    -4.175303    76    C2H   75   
683   H8     1      h_1          h_1    0.043000   -10.485515   -4.951155    -5.166303    76    C2H   75   
684   H9     1      h_1o         h_1o   0.418000   -10.361180   -6.473306    -3.442135    76    C2H   75   
685   C1     6      c_4          c_4    -0.129000  0.967163     -16.434828   -5.764120    77    C2H   76   
686   C2     6      c_4o         c_4o   0.179000   2.086954     -15.834125   -5.011389    77    C2H   76   
687   O3     8      o_2          o_2    -0.683000  2.532671     -16.605613   -3.928831    77    C2H   76   
688   H4     1      h_1          h_1    0.043000   0.086856     -16.483832   -5.151365    77    C2H   76   
689   H5     1      h_1          h_1    0.043000   0.625704     -15.863631   -6.671546    77    C2H   76   
690   H6     1      h_1          h_1    0.043000   1.167303     -17.461313   -6.108658    77    C2H   76   
691   H7     1      h_1          h_1    0.043000   1.775261     -14.871932   -4.643568    77    C2H   76   
692   H8     1      h_1          h_1    0.043000   2.954406     -15.643606   -5.695600    77    C2H   76   
693   H9     1      h_1o         h_1o   0.418000   3.419470     -16.279856   -3.736749    77    C2H   76   
694   C1     6      c_4          c_4    -0.129000  10.356839    -10.745191   -1.169530    78    C2H   77   
695   C2     6      c_4o         c_4o   0.179000   10.148269    -10.136084   0.168083     78    C2H   77   
696   O3     8      o_2          o_2    -0.683000  9.555347     -11.077855   1.075293     78    C2H   77   
697   H4     1      h_1          h_1    0.043000   10.815289    -10.044395   -1.770668    78    C2H   77   
698   H5     1      h_1          h_1    0.043000   11.094314    -11.529023   -1.227068    78    C2H   77   
699   H6     1      h_1          h_1    0.043000   9.430130     -11.123578   -1.683464    78    C2H   77   
700   H7     1      h_1          h_1    0.043000   9.385229     -9.340310    0.078863     78    C2H   77   
701   H8     1      h_1          h_1    0.043000   11.027509    -9.553940    0.547799     78    C2H   77   
702   H9     1      h_1o         h_1o   0.418000   9.507300     -10.511721   1.870328     78    C2H   77   
703   C1     6      c_4          c_4    -0.129000  10.008127    14.522913    4.852174     79    C2H   78   
704   C2     6      c_4o         c_4o   0.179000   10.117258    13.210283    4.107413     79    C2H   78   
705   O3     8      o_2          o_2    -0.683000  10.129567    12.043889    4.932734     79    C2H   78   
706   H4     1      h_1          h_1    0.043000   10.812593    14.599627    5.630091     79    C2H   78   
707   H5     1      h_1          h_1    0.043000   10.157451    15.471551    4.279914     79    C2H   78   
708   H6     1      h_1          h_1    0.043000   9.168478     14.577433    5.444270     79    C2H   78   
709   H7     1      h_1          h_1    0.043000   10.957573    13.294730    3.442566     79    C2H   78   
710   H8     1      h_1          h_1    0.043000   9.256871     13.232304    3.430088     79    C2H   78   
711   H9     1      h_1o         h_1o   0.418000   9.269887     12.051171    5.400104     79    C2H   78   
712   C1     6      c_4          c_4    -0.129000  1.367898     5.876048     10.895195    80    C2H   79   
713   C2     6      c_4o         c_4o   0.179000   1.901060     6.627796     9.649436     80    C2H   79   
714   O3     8      o_2          o_2    -0.683000  3.020200     7.469069     10.030524    80    C2H   79   
715   H4     1      h_1          h_1    0.043000   2.043474     5.230479     11.447607    80    C2H   79   
716   H5     1      h_1          h_1    0.043000   1.065307     6.651305     11.646045    80    C2H   79   
717   H6     1      h_1          h_1    0.043000   0.494783     5.356910     10.680690    80    C2H   79   
718   H7     1      h_1          h_1    0.043000   1.114560     7.297419     9.283776     80    C2H   79   
719   H8     1      h_1          h_1    0.043000   2.175273     5.850210     8.818257     80    C2H   79   
720   H9     1      h_1o         h_1o   0.418000   3.847456     6.989387     9.945119     80    C2H   79   
721   C1     6      c_4          c_4    -0.129000  2.548353     -15.118839   8.005590     81    C2H   80   
722   C2     6      c_4o         c_4o   0.179000   2.717626     -13.679929   7.714967     81    C2H   80   
723   O3     8      o_2          o_2    -0.683000  2.550417     -12.827379   8.892633     81    C2H   80   
724   H4     1      h_1          h_1    0.043000   1.511933     -15.437929   8.353870     81    C2H   80   
725   H5     1      h_1          h_1    0.043000   2.779504     -15.768673   7.106917     81    C2H   80   
726   H6     1      h_1          h_1    0.043000   3.357031     -15.582996   8.555638     81    C2H   80   
727   H7     1      h_1          h_1    0.043000   2.198748     -13.305536   6.779297     81    C2H   80   
728   H8     1      h_1          h_1    0.043000   3.755695     -13.418473   7.376846     81    C2H   80   
729   H9     1      h_1o         h_1o   0.418000   1.544761     -12.677120   8.833082     81    C2H   80   
730   C1     6      c_4          c_4    -0.129000  -10.356882   -10.314770   -7.291287    82    C2H   81   
731   C2     6      c_4o         c_4o   0.179000   -11.535531   -10.922027   -6.512135    82    C2H   81   
732   O3     8      o_2          o_2    -0.683000  -11.307973   -12.347443   -6.400468    82    C2H   81   
733   H4     1      h_1          h_1    0.043000   -10.041714   -10.905058   -8.172825    82    C2H   81   
734   H5     1      h_1          h_1    0.043000   -10.609012   -9.315306    -7.526755    82    C2H   81   
735   H6     1      h_1          h_1    0.043000   -9.467004    -10.241215   -6.592615    82    C2H   81   
736   H7     1      h_1          h_1    0.043000   -12.400134   -10.722808   -7.110730    82    C2H   81   
737   H8     1      h_1          h_1    0.043000   -11.602972   -10.564426   -5.505974    82    C2H   81   
738   H9     1      h_1o         h_1o   0.418000   -10.985183   -12.686677   -7.319173    82    C2H   81   
739   C1     6      c_4          c_4    -0.129000  -5.417575    -1.305778    -11.741288   83    C2H   82   
740   C2     6      c_4o         c_4o   0.179000   -6.808210    -1.706108    -12.257975   83    C2H   82   
741   O3     8      o_2          o_2    -0.683000  -7.182714    -0.697623    -13.237441   83    C2H   82   
742   H4     1      h_1          h_1    0.043000   -5.050150    -2.123235    -11.152469   83    C2H   82   
743   H5     1      h_1          h_1    0.043000   -4.713251    -1.180762    -12.592542   83    C2H   82   
744   H6     1      h_1          h_1    0.043000   -5.330623    -0.353208    -11.112035   83    C2H   82   
745   H7     1      h_1          h_1    0.043000   -7.545404    -1.668981    -11.426110   83    C2H   82   
746   H8     1      h_1          h_1    0.043000   -6.812790    -2.741906    -12.646325   83    C2H   82   
747   H9     1      h_1o         h_1o   0.418000   -7.941562    -1.119413    -13.718500   83    C2H   82   
748   C1     6      c_4          c_4    -0.129000  -11.025639   0.857603     -4.203037    84    C2H   83   
749   C2     6      c_4o         c_4o   0.179000   -11.081108   -0.149544    -5.349197    84    C2H   83   
750   O3     8      o_2          o_2    -0.683000  -10.816865   0.369127     -6.614763    84    C2H   83   
751   H4     1      h_1          h_1    0.043000   -9.992800    1.288794     -4.010861    84    C2H   83   
752   H5     1      h_1          h_1    0.043000   -11.522309   1.720802     -4.534632    84    C2H   83   
753   H6     1      h_1          h_1    0.043000   -11.557670   0.526020     -3.303473    84    C2H   83   
754   H7     1      h_1          h_1    0.043000   -12.075215   -0.523018    -5.401066    84    C2H   83   
755   H8     1      h_1          h_1    0.043000   -10.425607   -1.042053    -5.122036    84    C2H   83   
756   H9     1      h_1o         h_1o   0.418000   -10.493620   -0.388470    -7.131689    84    C2H   83   
757   C1     6      c_4          c_4    -0.129000  3.112841     8.061375     6.583144     85    C2H   84   
758   C2     6      c_4o         c_4o   0.179000   1.877511     8.821427     6.446240     85    C2H   84   
759   O3     8      o_2          o_2    -0.683000  1.563683     9.226668     5.117020     85    C2H   84   
760   H4     1      h_1          h_1    0.043000   3.467906     7.902025     7.659507     85    C2H   84   
761   H5     1      h_1          h_1    0.043000   2.975717     7.066122     6.209156     85    C2H   84   
762   H6     1      h_1          h_1    0.043000   3.868426     8.523824     5.977763     85    C2H   84   
763   H7     1      h_1          h_1    0.043000   1.952639     9.740475     7.031862     85    C2H   84   
764   H8     1      h_1          h_1    0.043000   1.000893     8.251250     6.862336     85    C2H   84   
765   H9     1      h_1o         h_1o   0.418000   2.120210     10.095201    4.994724     85    C2H   84   
766   C1     6      c_4          c_4    -0.129000  -9.820838    3.428162     -7.250020    86    C2H   85   
767   C2     6      c_4o         c_4o   0.179000   -10.381144   3.036675     -8.624382    86    C2H   85   
768   O3     8      o_2          o_2    -0.683000  -11.557528   2.222179     -8.514927    86    C2H   85   
769   H4     1      h_1          h_1    0.043000   -8.885432    3.930693     -7.480152    86    C2H   85   
770   H5     1      h_1          h_1    0.043000   -10.548867   3.936810     -6.518206    86    C2H   85   
771   H6     1      h_1          h_1    0.043000   -9.382718    2.473829     -6.692896    86    C2H   85   
772   H7     1      h_1          h_1    0.043000   -9.594232    2.507717     -9.114861    86    C2H   85   
773   H8     1      h_1          h_1    0.043000   -10.573636   3.873408     -9.297788    86    C2H   85   
774   H9     1      h_1o         h_1o   0.418000   -11.354478   1.486864     -7.881899    86    C2H   85   
775   C1     6      c_4          c_4    -0.129000  10.006188    -9.178596    5.701117     87    C2H   86   
776   C2     6      c_4o         c_4o   0.179000   9.174745     -9.488263    4.451612     87    C2H   86   
777   O3     8      o_2          o_2    -0.683000  9.860497     -9.376456    3.225195     87    C2H   86   
778   H4     1      h_1          h_1    0.043000   10.643597    -8.349961    5.520073     87    C2H   86   
779   H5     1      h_1          h_1    0.043000   9.373546     -8.888803    6.530583     87    C2H   86   
780   H6     1      h_1          h_1    0.043000   10.753293    -10.037227   5.877904     87    C2H   86   
781   H7     1      h_1          h_1    0.043000   8.295423     -8.831448    4.324689     87    C2H   86   
782   H8     1      h_1          h_1    0.043000   8.633654     -10.399272   4.475533     87    C2H   86   
783   H9     1      h_1o         h_1o   0.418000   9.847172     -8.389650    2.973413     87    C2H   86   
784   C1     6      c_4          c_4    -0.129000  -10.947216   -14.358123   3.695027     88    C2H   87   
785   C2     6      c_4o         c_4o   0.179000   -11.568974   -13.370435   4.749219     88    C2H   87   
786   O3     8      o_2          o_2    -0.683000  -10.730611   -12.228421   5.024173     88    C2H   87   
787   H4     1      h_1          h_1    0.043000   -11.065249   -13.986867   2.660824     88    C2H   87   
788   H5     1      h_1          h_1    0.043000   -9.959894    -14.698890   3.909121     88    C2H   87   
789   H6     1      h_1          h_1    0.043000   -11.559976   -15.268490   3.665810     88    C2H   87   
790   H7     1      h_1          h_1    0.043000   -11.679694   -13.899131   5.667413     88    C2H   87   
791   H8     1      h_1          h_1    0.043000   -12.565085   -13.060188   4.413057     88    C2H   87   
792   H9     1      h_1o         h_1o   0.418000   -11.319243   -11.488254   5.196050     88    C2H   87   
793   C1     6      c_4          c_4    -0.129000  -11.792456   3.048986     3.335159     89    C2H   88   
794   C2     6      c_4o         c_4o   0.179000   -11.050419   2.122985     2.364935     89    C2H   88   
795   O3     8      o_2          o_2    -0.683000  -10.775658   2.846877     1.169524     89    C2H   88   
796   H4     1      h_1          h_1    0.043000   -12.124008   2.505437     4.150097     89    C2H   88   
797   H5     1      h_1          h_1    0.043000   -11.165984   3.871505     3.607661     89    C2H   88   
798   H6     1      h_1          h_1    0.043000   -12.664081   3.409330     2.833126     89    C2H   88   
799   H7     1      h_1          h_1    0.043000   -11.593331   1.209280     2.195622     89    C2H   88   
800   H8     1      h_1          h_1    0.043000   -10.155708   1.841407     2.899634     89    C2H   88   
801   H9     1      h_1o         h_1o   0.418000   -11.546462   2.760740     0.569930     89    C2H   88   
802   C1     6      c_4          c_4    -0.129000  3.922506     -0.077703    9.301030     90    C2H   89   
803   C2     6      c_4o         c_4o   0.179000   4.035356     -1.595712    9.643261     90    C2H   89   
804   O3     8      o_2          o_2    -0.683000  5.233752     -1.812035    10.220549    90    C2H   89   
805   H4     1      h_1          h_1    0.043000   2.846608     0.311800     9.183256     90    C2H   89   
806   H5     1      h_1          h_1    0.043000   4.311116     0.567797     10.107990    90    C2H   89   
807   H6     1      h_1          h_1    0.043000   4.485334     0.117407     8.411687     90    C2H   89   
808   H7     1      h_1          h_1    0.043000   3.794030     -2.181502    8.775795     90    C2H   89   
809   H8     1      h_1          h_1    0.043000   3.267367     -1.874302    10.403822    90    C2H   89   
810   H9     1      h_1o         h_1o   0.418000   5.203906     -1.477877    11.127292    90    C2H   89   
811   C1     6      c_4          c_4    -0.129000  -2.640420    0.678989     13.840266    91    C2H   90   
812   C2     6      c_4o         c_4o   0.179000   -2.882995    2.083271     13.268616    91    C2H   90   
813   O3     8      o_2          o_2    -0.683000  -2.110517    3.129928     13.944054    91    C2H   90   
814   H4     1      h_1          h_1    0.043000   -1.631050    0.292388     13.630238    91    C2H   90   
815   H5     1      h_1          h_1    0.043000   -2.843544    0.612309     14.909231    91    C2H   90   
816   H6     1      h_1          h_1    0.043000   -3.389427    0.049071     13.237844    91    C2H   90   
817   H7     1      h_1          h_1    0.043000   -3.983767    2.191163     13.179537    91    C2H   90   
818   H8     1      h_1          h_1    0.043000   -2.539327    2.091058     12.245638    91    C2H   90   
819   H9     1      h_1o         h_1o   0.418000   -2.209183    3.945217     13.374006    91    C2H   90   
820   C1     6      c_4          c_4    -0.129000  -8.579096    12.424382    -4.625974    92    C2H   91   
821   C2     6      c_4o         c_4o   0.179000   -8.174000    13.532623    -5.463104    92    C2H   91   
822   O3     8      o_2          o_2    -0.683000  -7.051911    13.300576    -6.290216    92    C2H   91   
823   H4     1      h_1          h_1    0.043000   -9.612467    12.418917    -4.333119    92    C2H   91   
824   H5     1      h_1          h_1    0.043000   -8.435669    11.415912    -5.140094    92    C2H   91   
825   H6     1      h_1          h_1    0.043000   -7.971989    12.423975    -3.699828    92    C2H   91   
826   H7     1      h_1          h_1    0.043000   -8.184553    14.575981    -5.037056    92    C2H   91   
827   H8     1      h_1          h_1    0.043000   -8.954920    13.722281    -6.179020    92    C2H   91   
828   H9     1      h_1o         h_1o   0.418000   -6.280373    13.532748    -5.792260    92    C2H   91   
829   C1     6      c_4          c_4    -0.129000  -5.984604    0.865982     11.435978    93    C2H   92   
830   C2     6      c_4o         c_4o   0.179000   -7.435618    0.851766     11.017882    93    C2H   92   
831   O3     8      o_2          o_2    -0.683000  -7.737512    1.059488     9.545206     93    C2H   92   
832   H4     1      h_1          h_1    0.043000   -5.355993    0.173489     10.900863    93    C2H   92   
833   H5     1      h_1          h_1    0.043000   -5.443340    1.816024     11.318129    93    C2H   92   
834   H6     1      h_1          h_1    0.043000   -5.932866    0.633771     12.472159    93    C2H   92   
835   H7     1      h_1          h_1    0.043000   -7.974613    1.505385     11.696867    93    C2H   92   
836   H8     1      h_1          h_1    0.043000   -7.845515    -0.141742    11.211762    93    C2H   92   
837   H9     1      h_1o         h_1o   0.418000   -7.346913    1.885151     9.286631     93    C2H   92   
838   C1     6      c_4          c_4    -0.129000  -16.708417   -7.030378    -7.170113    94    C2H   93   
839   C2     6      c_4o         c_4o   0.179000   -15.399252   -7.671234    -7.551819    94    C2H   93   
840   O3     8      o_2          o_2    -0.683000  -14.585286   -6.728694    -8.264260    94    C2H   93   
841   H4     1      h_1          h_1    0.043000   -17.244648   -6.773536    -8.067261    94    C2H   93   
842   H5     1      h_1          h_1    0.043000   -17.284464   -7.771261    -6.559655    94    C2H   93   
843   H6     1      h_1          h_1    0.043000   -16.569093   -6.137644    -6.575331    94    C2H   93   
844   H7     1      h_1          h_1    0.043000   -15.646329   -8.483805    -8.167108    94    C2H   93   
845   H8     1      h_1          h_1    0.043000   -14.912735   -7.982838    -6.640448    94    C2H   93   
846   H9     1      h_1o         h_1o   0.418000   -13.796332   -7.183874    -8.511243    94    C2H   93   
847   C1     6      c_4          c_4    -0.129000  11.473733    -6.324125    1.227916     95    C2H   94   
848   C2     6      c_4o         c_4o   0.179000   10.831653    -6.350122    2.586721     95    C2H   94   
849   O3     8      o_2          o_2    -0.683000  9.408796     -6.423427    2.663958     95    C2H   94   
850   H4     1      h_1          h_1    0.043000   11.017147    -7.139959    0.636812     95    C2H   94   
851   H5     1      h_1          h_1    0.043000   11.086018    -5.476335    0.658669     95    C2H   94   
852   H6     1      h_1          h_1    0.043000   12.642305    -6.262670    1.277425     95    C2H   94   
853   H7     1      h_1          h_1    0.043000   11.224897    -5.647895    3.257196     95    C2H   94   
854   H8     1      h_1          h_1    0.043000   11.246815    -7.230160    3.098317     95    C2H   94   
855   H9     1      h_1o         h_1o   0.418000   8.998297     -5.717363    2.093772     95    C2H   94   
856   C1     6      c_4          c_4    -0.129000  -1.105246    -11.550076   7.622465     96    C2H   95   
857   C2     6      c_4o         c_4o   0.179000   -0.848525    -12.937402   8.344308     96    C2H   95   
858   O3     8      o_2          o_2    -0.683000  -0.282106    -12.593827   9.567468     96    C2H   95   
859   H4     1      h_1          h_1    0.043000   -1.520400    -11.649209   6.615688     96    C2H   95   
860   H5     1      h_1          h_1    0.043000   -1.548329    -10.766534   8.254113     96    C2H   95   
861   H6     1      h_1          h_1    0.043000   -0.088750    -11.256502   7.376609     96    C2H   95   
862   H7     1      h_1          h_1    0.043000   -0.218825    -13.579608   7.816497     96    C2H   95   
863   H8     1      h_1          h_1    0.043000   -1.868168    -13.443046   8.450724     96    C2H   95   
864   H9     1      h_1o         h_1o   0.418000   -0.119304    -13.438977   10.049027    96    C2H   95   
865   C1     6      c_4          c_4    -0.129000  -2.039240    -7.308378    -10.395311   97    C2H   96   
866   C2     6      c_4o         c_4o   0.179000   -2.888164    -8.107225    -9.442366    97    C2H   96   
867   O3     8      o_2          o_2    -0.683000  -2.174155    -8.648439    -8.258088    97    C2H   96   
868   H4     1      h_1          h_1    0.043000   -1.528776    -8.078842    -11.017439   97    C2H   96   
869   H5     1      h_1          h_1    0.043000   -2.611222    -6.680165    -11.081468   97    C2H   96   
870   H6     1      h_1          h_1    0.043000   -1.283642    -6.714983    -9.860097    97    C2H   96   
871   H7     1      h_1          h_1    0.043000   -3.246178    -8.947864    -9.968190    97    C2H   96   
872   H8     1      h_1          h_1    0.043000   -3.748042    -7.421254    -9.115524    97    C2H   96   
873   H9     1      h_1o         h_1o   0.418000   -2.841601    -9.068544    -7.635154    97    C2H   96   
874   C1     6      c_4          c_4    -0.129000  -1.415993    -0.745260    0.547070     98    C2H   97   
875   C2     6      c_4o         c_4o   0.179000   -1.736500    -0.410267    1.998188     98    C2H   97   
876   O3     8      o_2          o_2    -0.683000  -0.507902    -0.022061    2.505153     98    C2H   97   
877   H4     1      h_1          h_1    0.043000   -2.307621    -1.009668    -0.008315    98    C2H   97   
878   H5     1      h_1          h_1    0.043000   -0.857123    0.085592     0.045223     98    C2H   97   
879   H6     1      h_1          h_1    0.043000   -0.829200    -1.687262    0.442504     98    C2H   97   
880   H7     1      h_1          h_1    0.043000   -2.213504    -1.228280    2.535841     98    C2H   97   
881   H8     1      h_1          h_1    0.043000   -2.452419    0.448877     1.931926     98    C2H   97   
882   H9     1      h_1o         h_1o   0.418000   -0.784572    0.330294     3.359499     98    C2H   97   
883   C1     6      c_4          c_4    -0.129000  -9.030397    -1.525874    5.749003     99    C2H   98   
884   C2     6      c_4o         c_4o   0.179000   -8.940957    -0.643183    6.966211     99    C2H   98   
885   O3     8      o_2          o_2    -0.683000  -8.238557    -1.289208    8.047896     99    C2H   98   
886   H4     1      h_1          h_1    0.043000   -9.564348    -1.036511    4.995069     99    C2H   98   
887   H5     1      h_1          h_1    0.043000   -8.080705    -1.673227    5.262051     99    C2H   98   
888   H6     1      h_1          h_1    0.043000   -9.505072    -2.429202    5.901612     99    C2H   98   
889   H7     1      h_1          h_1    0.043000   -10.000305   -0.522890    7.282604     99    C2H   98   
890   H8     1      h_1          h_1    0.043000   -8.398080    0.311281     6.734499     99    C2H   98   
891   H9     1      h_1o         h_1o   0.418000   -8.094344    -0.477445    8.655689     99    C2H   98   
892   C1     6      c_4          c_4    -0.129000  -14.450721   -2.929863    -7.437596    100   C2H   99   
893   C2     6      c_4o         c_4o   0.179000   -14.727332   -3.231290    -8.944084    100   C2H   99   
894   O3     8      o_2          o_2    -0.683000  -13.999811   -4.379864    -9.464715    100   C2H   99   
895   H4     1      h_1          h_1    0.043000   -13.355708   -2.591571    -7.359313    100   C2H   99   
896   H5     1      h_1          h_1    0.043000   -15.152703   -2.183274    -6.977214    100   C2H   99   
897   H6     1      h_1          h_1    0.043000   -14.446210   -3.898390    -6.933723    100   C2H   99   
898   H7     1      h_1          h_1    0.043000   -14.520468   -2.339020    -9.493456    100   C2H   99   
899   H8     1      h_1          h_1    0.043000   -15.804446   -3.349310    -9.151195    100   C2H   99   
900   H9     1      h_1o         h_1o   0.418000   -14.143271   -5.174618    -8.832674    100   C2H   99   
901   C1     6      c_4          c_4    -0.129000  -12.317482   5.073952     9.809434     101   ACE   100  
902   C2     6      c_3o         c_3o   0.470000   -13.178563   5.598502     10.903261    101   ACE   100  
903   C3     6      c_4          c_4    -0.129000  -14.327523   4.670744     11.264225    101   ACE   100  
904   O4     8      o_1          o_1    -0.470000  -13.053418   6.716516     11.325739    101   ACE   100  
905   H5     1      h_1          h_1    0.043000   -11.622952   4.302082     10.164610    101   ACE   100  
906   H6     1      h_1          h_1    0.043000   -12.933757   4.656859     9.017684     101   ACE   100  
907   H7     1      h_1          h_1    0.043000   -11.717912   5.962722     9.399868     101   ACE   100  
908   H8     1      h_1          h_1    0.043000   -14.167679   3.648415     10.895036    101   ACE   100  
909   H9     1      h_1          h_1    0.043000   -14.504450   4.625008     12.356672    101   ACE   100  
910   H10    1      h_1          h_1    0.043000   -15.288135   5.070619     10.870970    101   ACE   100  
911   C1     6      c_4          c_4    -0.129000  8.293165     -2.642341    -0.986361    102   ACE   101  
912   C2     6      c_3o         c_3o   0.470000   7.605889     -3.577773    0.073975     102   ACE   101  
913   C3     6      c_4          c_4    -0.129000  6.309397     -2.999003    0.534485     102   ACE   101  
914   O4     8      o_1          o_1    -0.470000  8.188782     -4.473906    0.633457     102   ACE   101  
915   H5     1      h_1          h_1    0.043000   8.774187     -3.142336    -1.897187    102   ACE   101  
916   H6     1      h_1          h_1    0.043000   7.526340     -1.991339    -1.349139    102   ACE   101  
917   H7     1      h_1          h_1    0.043000   8.926739     -1.939776    -0.437285    102   ACE   101  
918   H8     1      h_1          h_1    0.043000   5.853390     -3.684987    1.181259     102   ACE   101  
919   H9     1      h_1          h_1    0.043000   6.434145     -2.152871    1.213680     102   ACE   101  
920   H10    1      h_1          h_1    0.043000   5.621905     -2.649756    -0.224731    102   ACE   101  
921   C1     6      c_4          c_4    -0.129000  13.263486    4.838134     -8.168286    103   ACE   102  
922   C2     6      c_3o         c_3o   0.470000   12.678784    4.941795     -6.794859    103   ACE   102  
923   C3     6      c_4          c_4    -0.129000  13.707603    5.092897     -5.745959    103   ACE   102  
924   O4     8      o_1          o_1    -0.470000  11.469375    4.940409     -6.609188    103   ACE   102  
925   H5     1      h_1          h_1    0.043000   12.598416    5.238757     -8.909532    103   ACE   102  
926   H6     1      h_1          h_1    0.043000   14.206691    5.474331     -8.190078    103   ACE   102  
927   H7     1      h_1          h_1    0.043000   13.515303    3.750191     -8.174057    103   ACE   102  
928   H8     1      h_1          h_1    0.043000   14.568532    5.785843     -6.019197    103   ACE   102  
929   H9     1      h_1          h_1    0.043000   13.300555    5.339205     -4.812818    103   ACE   102  
930   H10    1      h_1          h_1    0.043000   14.180547    4.121327     -5.671992    103   ACE   102  
931   C1     6      c_4          c_4    -0.129000  14.496053    -3.101447    1.364442     104   ACE   103  
932   C2     6      c_3o         c_3o   0.470000   13.069183    -2.532173    1.603003     104   ACE   103  
933   C3     6      c_4          c_4    -0.129000  12.871412    -1.269838    2.519820     104   ACE   103  
934   O4     8      o_1          o_1    -0.470000  12.107597    -3.161812    1.164759     104   ACE   103  
935   H5     1      h_1          h_1    0.043000   14.662938    -4.030452    1.844331     104   ACE   103  
936   H6     1      h_1          h_1    0.043000   14.710375    -3.274375    0.294632     104   ACE   103  
937   H7     1      h_1          h_1    0.043000   15.154222    -2.390629    1.740177     104   ACE   103  
938   H8     1      h_1          h_1    0.043000   11.857807    -0.860838    2.460085     104   ACE   103  
939   H9     1      h_1          h_1    0.043000   13.019773    -1.690273    3.533460     104   ACE   103  
940   H10    1      h_1          h_1    0.043000   13.676430    -0.561955    2.380591     104   ACE   103  
941   C1     6      c_4          c_4    -0.129000  -1.457104    -5.678915    -0.547911    105   ACE   104  
942   C2     6      c_3o         c_3o   0.470000   -1.024008    -6.305207    0.852632     105   ACE   104  
943   C3     6      c_4          c_4    -0.129000  -1.211589    -5.392945    2.067087     105   ACE   104  
944   O4     8      o_1          o_1    -0.470000  -0.575952    -7.441550    1.030907     105   ACE   104  
945   H5     1      h_1          h_1    0.043000   -2.052032    -6.414506    -1.144168    105   ACE   104  
946   H6     1      h_1          h_1    0.043000   -2.066647    -4.749261    -0.343351    105   ACE   104  
947   H7     1      h_1          h_1    0.043000   -0.646795    -5.247278    -1.180932    105   ACE   104  
948   H8     1      h_1          h_1    0.043000   -2.038968    -5.731142    2.695371     105   ACE   104  
949   H9     1      h_1          h_1    0.043000   -0.367983    -5.377204    2.807645     105   ACE   104  
950   H10    1      h_1          h_1    0.043000   -1.392309    -4.345129    1.749718     105   ACE   104  
951   C1     6      c_4          c_4    -0.129000  4.348657     3.772685     3.490451     106   ACE   105  
952   C2     6      c_3o         c_3o   0.470000   4.147811     2.339979     4.040777     106   ACE   105  
953   C3     6      c_4          c_4    -0.129000  4.107731     1.257276     3.060310     106   ACE   105  
954   O4     8      o_1          o_1    -0.470000  3.889663     2.095118     5.209713     106   ACE   105  
955   H5     1      h_1          h_1    0.043000   4.021532     3.854576     2.427260     106   ACE   105  
956   H6     1      h_1          h_1    0.043000   3.919763     4.513657     4.133855     106   ACE   105  
957   H7     1      h_1          h_1    0.043000   5.468927     3.931228     3.568297     106   ACE   105  
958   H8     1      h_1          h_1    0.043000   3.376478     1.485926     2.258539     106   ACE   105  
959   H9     1      h_1          h_1    0.043000   5.088092     1.161038     2.611768     106   ACE   105  
960   H10    1      h_1          h_1    0.043000   3.892144     0.337265     3.575839     106   ACE   105  
961   C1     6      c_4          c_4    -0.129000  -3.619653    -10.463423   -13.270386   107   ACE   106  
962   C2     6      c_3o         c_3o   0.470000   -5.127329    -10.325792   -13.178895   107   ACE   106  
963   C3     6      c_4          c_4    -0.129000  -5.792843    -10.608991   -11.828461   107   ACE   106  
964   O4     8      o_1          o_1    -0.470000  -5.786378    -10.009835   -14.138147   107   ACE   106  
965   H5     1      h_1          h_1    0.043000   -3.152115    -11.058995   -12.524057   107   ACE   106  
966   H6     1      h_1          h_1    0.043000   -3.415546    -11.040489   -14.249746   107   ACE   106  
967   H7     1      h_1          h_1    0.043000   -3.147093    -9.477233    -13.335892   107   ACE   106  
968   H8     1      h_1          h_1    0.043000   -5.632623    -9.778442    -11.089444   107   ACE   106  
969   H9     1      h_1          h_1    0.043000   -6.840561    -10.714973   -12.009616   107   ACE   106  
970   H10    1      h_1          h_1    0.043000   -5.331436    -11.574903   -11.386422   107   ACE   106  
971   C1     6      c_4          c_4    -0.129000  -6.647352    -5.028635    -9.114934    108   ACE   107  
972   C2     6      c_3o         c_3o   0.470000   -7.025148    -6.454196    -9.483248    108   ACE   107  
973   C3     6      c_4          c_4    -0.129000  -6.920443    -7.475473    -8.450096    108   ACE   107  
974   O4     8      o_1          o_1    -0.470000  -7.337678    -6.720529    -10.617220   108   ACE   107  
975   H5     1      h_1          h_1    0.043000   -7.092650    -4.795591    -8.158250    108   ACE   107  
976   H6     1      h_1          h_1    0.043000   -5.587863    -4.854369    -9.033172    108   ACE   107  
977   H7     1      h_1          h_1    0.043000   -7.068823    -4.345591    -9.778018    108   ACE   107  
978   H8     1      h_1          h_1    0.043000   -7.337815    -8.423327    -8.889295    108   ACE   107  
979   H9     1      h_1          h_1    0.043000   -5.844521    -7.723816    -8.183572    108   ACE   107  
980   H10    1      h_1          h_1    0.043000   -7.548804    -7.222968    -7.489778    108   ACE   107  
981   C1     6      c_4          c_4    -0.129000  -13.645201   -9.813545    7.590817     109   ACE   108  
982   C2     6      c_3o         c_3o   0.470000   -13.684883   -10.736544   6.443133     109   ACE   108  
983   C3     6      c_4          c_4    -0.129000  -14.522616   -12.029773   6.656646     109   ACE   108  
984   O4     8      o_1          o_1    -0.470000  -12.963995   -10.522184   5.486906     109   ACE   108  
985   H5     1      h_1          h_1    0.043000   -12.761105   -9.130424    7.578848     109   ACE   108  
986   H6     1      h_1          h_1    0.043000   -14.558115   -9.139433    7.572872     109   ACE   108  
987   H7     1      h_1          h_1    0.043000   -13.647564   -10.305791   8.564261     109   ACE   108  
988   H8     1      h_1          h_1    0.043000   -13.890064   -12.907995   6.631757     109   ACE   108  
989   H9     1      h_1          h_1    0.043000   -15.027198   -11.961002   7.619304     109   ACE   108  
990   H10    1      h_1          h_1    0.043000   -15.105393   -12.020137   5.713032     109   ACE   108  
991   C1     6      c_4          c_4    -0.129000  8.869749     -6.795981    -4.254040    110   ACE   109  
992   C2     6      c_3o         c_3o   0.470000   8.812167     -7.599029    -3.008605    110   ACE   109  
993   C3     6      c_4          c_4    -0.129000  9.095258     -6.851239    -1.732086    110   ACE   109  
994   O4     8      o_1          o_1    -0.470000  8.429812     -8.737925    -2.891894    110   ACE   109  
995   H5     1      h_1          h_1    0.043000   8.874736     -7.492457    -5.058865    110   ACE   109  
996   H6     1      h_1          h_1    0.043000   8.002462     -6.150883    -4.226762    110   ACE   109  
997   H7     1      h_1          h_1    0.043000   9.731349     -6.140027    -4.403823    110   ACE   109  
998   H8     1      h_1          h_1    0.043000   10.156822    -6.465744    -1.693150    110   ACE   109  
999   H9     1      h_1          h_1    0.043000   8.452380     -5.962200    -1.651829    110   ACE   109  
1000  H10    1      h_1          h_1    0.043000   8.998492     -7.368872    -0.769274    110   ACE   109  
1001  C1     6      c_4          c_4    -0.129000  -12.343136   -11.399554   0.849856     111   ACE   110  
1002  C2     6      c_3o         c_3o   0.470000   -13.697564   -10.946448   1.353933     111   ACE   110  
1003  C3     6      c_4          c_4    -0.129000  -14.329742   -11.648396   2.531717     111   ACE   110  
1004  O4     8      o_1          o_1    -0.470000  -14.310268   -10.056063   0.716670     111   ACE   110  
1005  H5     1      h_1          h_1    0.043000   -11.937651   -10.557812   0.236046     111   ACE   110  
1006  H6     1      h_1          h_1    0.043000   -11.683501   -11.509599   1.664849     111   ACE   110  
1007  H7     1      h_1          h_1    0.043000   -12.387378   -12.299541   0.217957     111   ACE   110  
1008  H8     1      h_1          h_1    0.043000   -13.683207   -12.422211   2.900444     111   ACE   110  
1009  H9     1      h_1          h_1    0.043000   -14.721068   -10.988258   3.302499     111   ACE   110  
1010  H10    1      h_1          h_1    0.043000   -15.278443   -12.094954   2.190887     111   ACE   110  
1011  C1     6      c_4          c_4    -0.129000  -4.033644    2.257269     -8.453452    112   ACE   111  
1012  C2     6      c_3o         c_3o   0.470000   -5.311442    2.464358     -7.607590    112   ACE   111  
1013  C3     6      c_4          c_4    -0.129000  -6.101012    3.777069     -7.959010    112   ACE   111  
1014  O4     8      o_1          o_1    -0.470000  -5.694699    1.627685     -6.803351    112   ACE   111  
1015  H5     1      h_1          h_1    0.043000   -3.422108    3.080840     -8.856020    112   ACE   111  
1016  H6     1      h_1          h_1    0.043000   -3.436400    1.407324     -8.082231    112   ACE   111  
1017  H7     1      h_1          h_1    0.043000   -4.384830    1.855827     -9.405722    112   ACE   111  
1018  H8     1      h_1          h_1    0.043000   -5.540505    4.488758     -8.518712    112   ACE   111  
1019  H9     1      h_1          h_1    0.043000   -6.956029    3.570349     -8.519538    112   ACE   111  
1020  H10    1      h_1          h_1    0.043000   -6.509811    4.222954     -6.996961    112   ACE   111  
1021  C1     6      c_4          c_4    -0.129000  2.232613     -1.758155    -0.898212    113   ACE   112  
1022  C2     6      c_3o         c_3o   0.470000   3.091194     -1.496987    0.303808     113   ACE   112  
1023  C3     6      c_4          c_4    -0.129000  2.949611     -2.302082    1.563704     113   ACE   112  
1024  O4     8      o_1          o_1    -0.470000  3.857098     -0.512099    0.294376     113   ACE   112  
1025  H5     1      h_1          h_1    0.043000   2.573445     -1.401830    -1.885988    113   ACE   112  
1026  H6     1      h_1          h_1    0.043000   2.173360     -2.844358    -1.007990    113   ACE   112  
1027  H7     1      h_1          h_1    0.043000   1.149612     -1.431631    -0.694433    113   ACE   112  
1028  H8     1      h_1          h_1    0.043000   2.628059     -3.324098    1.454784     113   ACE   112  
1029  H9     1      h_1          h_1    0.043000   3.832563     -2.203018    2.128997     113   ACE   112  
1030  H10    1      h_1          h_1    0.043000   2.139727     -1.865914    2.118529     113   ACE   112  
1031  C1     6      c_4          c_4    -0.129000  -11.438104   15.324145    8.947691     114   ACE   113  
1032  C2     6      c_3o         c_3o   0.470000   -12.596954   14.453574    9.465214     114   ACE   113  
1033  C3     6      c_4          c_4    -0.129000  -12.385226   12.970163    9.290435     114   ACE   113  
1034  O4     8      o_1          o_1    -0.470000  -13.640801   14.936139    9.838529     114   ACE   113  
1035  H5     1      h_1          h_1    0.043000   -11.344490   15.043703    7.900872     114   ACE   113  
1036  H6     1      h_1          h_1    0.043000   -11.548833   16.397728    9.075548     114   ACE   113  
1037  H7     1      h_1          h_1    0.043000   -10.507151   15.030450    9.381236     114   ACE   113  
1038  H8     1      h_1          h_1    0.043000   -12.136782   12.872583    8.244999     114   ACE   113  
1039  H9     1      h_1          h_1    0.043000   -11.517227   12.635432    9.883669     114   ACE   113  
1040  H10    1      h_1          h_1    0.043000   -13.206165   12.360135    9.647238     114   ACE   113  
1041  C1     6      c_4          c_4    -0.129000  -5.931742    9.627987     3.532235     115   ACE   114  
1042  C2     6      c_3o         c_3o   0.470000   -7.241783    9.501249     4.263779     115   ACE   114  
1043  C3     6      c_4          c_4    -0.129000  -7.365956    10.411561    5.395034     115   ACE   114  
1044  O4     8      o_1          o_1    -0.470000  -8.153070    8.749918     3.929348     115   ACE   114  
1045  H5     1      h_1          h_1    0.043000   -6.186437    9.999466     2.513962     115   ACE   114  
1046  H6     1      h_1          h_1    0.043000   -5.210901    10.315774    3.953269     115   ACE   114  
1047  H7     1      h_1          h_1    0.043000   -5.514834    8.614765     3.315050     115   ACE   114  
1048  H8     1      h_1          h_1    0.043000   -6.382464    10.695884    5.902793     115   ACE   114  
1049  H9     1      h_1          h_1    0.043000   -7.784834    11.341764    5.003385     115   ACE   114  
1050  H10    1      h_1          h_1    0.043000   -8.089874    10.011698    6.114284     115   ACE   114  
1051  C1     6      c_4          c_4    -0.129000  -10.259721   0.781070     -11.902636   116   ACE   115  
1052  C2     6      c_3o         c_3o   0.470000   -11.396285   -0.092439    -11.679659   116   ACE   115  
1053  C3     6      c_4          c_4    -0.129000  -12.534886   0.247630     -10.792355   116   ACE   115  
1054  O4     8      o_1          o_1    -0.470000  -11.403967   -1.155114    -12.240291   116   ACE   115  
1055  H5     1      h_1          h_1    0.043000   -9.896424    0.650267     -12.977145   116   ACE   115  
1056  H6     1      h_1          h_1    0.043000   -10.404922   1.850338     -11.666360   116   ACE   115  
1057  H7     1      h_1          h_1    0.043000   -9.478774    0.473774     -11.215039   116   ACE   115  
1058  H8     1      h_1          h_1    0.043000   -12.937584   1.229069     -10.932897   116   ACE   115  
1059  H9     1      h_1          h_1    0.043000   -13.322169   -0.506549    -10.919538   116   ACE   115  
1060  H10    1      h_1          h_1    0.043000   -12.255025   0.215615     -9.716300    116   ACE   115  
1061  C1     6      c_4          c_4    -0.129000  10.957267    14.056178    -14.463082   117   ACE   116  
1062  C2     6      c_3o         c_3o   0.470000   9.504966     13.673376    -14.420995   117   ACE   116  
1063  C3     6      c_4          c_4    -0.129000  8.964009     12.691275    -15.487896   117   ACE   116  
1064  O4     8      o_1          o_1    -0.470000  8.782889     14.169892    -13.578371   117   ACE   116  
1065  H5     1      h_1          h_1    0.043000   11.637839    13.217091    -14.486052   117   ACE   116  
1066  H6     1      h_1          h_1    0.043000   11.069765    14.548730    -15.425330   117   ACE   116  
1067  H7     1      h_1          h_1    0.043000   11.353650    14.661332    -13.586618   117   ACE   116  
1068  H8     1      h_1          h_1    0.043000   9.495106     11.763415    -15.310852   117   ACE   116  
1069  H9     1      h_1          h_1    0.043000   7.876791     12.524325    -15.417208   117   ACE   116  
1070  H10    1      h_1          h_1    0.043000   9.300403     13.062181    -16.493298   117   ACE   116  
1071  C1     6      c_4          c_4    -0.129000  1.674770     7.318598     15.590859    118   ACE   117  
1072  C2     6      c_3o         c_3o   0.470000   2.731848     8.261572     15.144724    118   ACE   117  
1073  C3     6      c_4          c_4    -0.129000  3.260375     8.119182     13.679839    118   ACE   117  
1074  O4     8      o_1          o_1    -0.470000  3.048000     9.219747     15.792212    118   ACE   117  
1075  H5     1      h_1          h_1    0.043000   1.339642     7.718457     16.516197    118   ACE   117  
1076  H6     1      h_1          h_1    0.043000   0.839763     7.321316     14.845927    118   ACE   117  
1077  H7     1      h_1          h_1    0.043000   2.044960     6.369271     15.832064    118   ACE   117  
1078  H8     1      h_1          h_1    0.043000   2.751646     8.855887     13.019184    118   ACE   117  
1079  H9     1      h_1          h_1    0.043000   4.358902     8.354867     13.598179    118   ACE   117  
1080  H10    1      h_1          h_1    0.043000   3.068079     7.242414     13.204211    118   ACE   117  
1081  C1     6      c_4          c_4    -0.129000  6.040869     4.817526     -12.740414   119   ACE   118  
1082  C2     6      c_3o         c_3o   0.470000   6.170174     5.280533     -11.247258   119   ACE   118  
1083  C3     6      c_4          c_4    -0.129000  5.095280     6.158352     -10.750294   119   ACE   118  
1084  O4     8      o_1          o_1    -0.470000  7.142345     5.001962     -10.605556   119   ACE   118  
1085  H5     1      h_1          h_1    0.043000   6.718383     3.957938     -12.878709   119   ACE   118  
1086  H6     1      h_1          h_1    0.043000   5.012087     4.567806     -13.082598   119   ACE   118  
1087  H7     1      h_1          h_1    0.043000   6.470499     5.638619     -13.358517   119   ACE   118  
1088  H8     1      h_1          h_1    0.043000   4.794367     5.825556     -9.739525    119   ACE   118  
1089  H9     1      h_1          h_1    0.043000   5.457539     7.216247     -10.793226   119   ACE   118  
1090  H10    1      h_1          h_1    0.043000   4.369591     6.105739     -11.517675   119   ACE   118  
1091  C1     6      c_4          c_4    -0.129000  13.519662    5.252429     6.063089     120   ACE   119  
1092  C2     6      c_3o         c_3o   0.470000   12.818413    6.295211     6.981751     120   ACE   119  
1093  C3     6      c_4          c_4    -0.129000  12.058871    7.508853     6.551794     120   ACE   119  
1094  O4     8      o_1          o_1    -0.470000  12.730788    6.113348     8.202435     120   ACE   119  
1095  H5     1      h_1          h_1    0.043000   13.369554    4.281743     6.611230     120   ACE   119  
1096  H6     1      h_1          h_1    0.043000   13.200352    5.249606     5.038199     120   ACE   119  
1097  H7     1      h_1          h_1    0.043000   14.585065    5.531773     5.995000     120   ACE   119  
1098  H8     1      h_1          h_1    0.043000   11.128147    7.589813     7.109676     120   ACE   119  
1099  H9     1      h_1          h_1    0.043000   12.601357    8.429139     6.704128     120   ACE   119  
1100  H10    1      h_1          h_1    0.043000   11.827678    7.502831     5.473817     120   ACE   119  
1101  C1     6      c_4          c_4    -0.129000  -3.227545    -14.149567   4.556424     121   ACE   120  
1102  C2     6      c_3o         c_3o   0.470000   -3.022780    -14.775688   3.149413     121   ACE   120  
1103  C3     6      c_4          c_4    -0.129000  -3.115027    -13.755510   2.019681     121   ACE   120  
1104  O4     8      o_1          o_1    -0.470000  -2.855277    -15.953515   2.924012     121   ACE   120  
1105  H5     1      h_1          h_1    0.043000   -2.519746    -14.523289   5.338526     121   ACE   120  
1106  H6     1      h_1          h_1    0.043000   -2.968966    -13.119114   4.493689     121   ACE   120  
1107  H7     1      h_1          h_1    0.043000   -4.259598    -14.199076   4.939986     121   ACE   120  
1108  H8     1      h_1          h_1    0.043000   -2.091541    -13.386187   1.779053     121   ACE   120  
1109  H9     1      h_1          h_1    0.043000   -3.512453    -14.159236   1.126308     121   ACE   120  
1110  H10    1      h_1          h_1    0.043000   -3.638057    -12.802268   2.325111     121   ACE   120  
1111  C1     6      c_4          c_4    -0.129000  8.626507     3.805472     3.758320     122   ACE   121  
1112  C2     6      c_3o         c_3o   0.470000   9.118003     4.349003     5.170520     122   ACE   121  
1113  C3     6      c_4          c_4    -0.129000  8.150185     4.295291     6.298651     122   ACE   121  
1114  O4     8      o_1          o_1    -0.470000  10.180253    4.871803     5.304791     122   ACE   121  
1115  H5     1      h_1          h_1    0.043000   7.927237     2.964563     3.936189     122   ACE   121  
1116  H6     1      h_1          h_1    0.043000   8.071754     4.628052     3.291086     122   ACE   121  
1117  H7     1      h_1          h_1    0.043000   9.447917     3.477815     3.176814     122   ACE   121  
1118  H8     1      h_1          h_1    0.043000   7.666844     3.276692     6.404493     122   ACE   121  
1119  H9     1      h_1          h_1    0.043000   8.651598     4.711861     7.182158     122   ACE   121  
1120  H10    1      h_1          h_1    0.043000   7.453520     4.997224     5.986826     122   ACE   121  
1121  C1     6      c_4          c_4    -0.129000  -11.557126   6.643816     2.005766     123   ACE   122  
1122  C2     6      c_3o         c_3o   0.470000   -11.024881   7.507989     0.916311     123   ACE   122  
1123  C3     6      c_4          c_4    -0.129000  -10.182640   8.691775     1.358093     123   ACE   122  
1124  O4     8      o_1          o_1    -0.470000  -11.152386   7.279159     -0.263832    123   ACE   122  
1125  H5     1      h_1          h_1    0.043000   -12.202257   5.884534     1.588632     123   ACE   122  
1126  H6     1      h_1          h_1    0.043000   -10.794589   6.248407     2.694007     123   ACE   122  
1127  H7     1      h_1          h_1    0.043000   -12.130106   7.217681     2.724368     123   ACE   122  
1128  H8     1      h_1          h_1    0.043000   -10.410774   9.169642     2.247048     123   ACE   122  
1129  H9     1      h_1          h_1    0.043000   -9.201571    8.258148     1.446178     123   ACE   122  
1130  H10    1      h_1          h_1    0.043000   -9.998511    9.424211     0.567909     123   ACE   122  
1131  C1     6      c_4          c_4    -0.129000  -0.665096    -2.309198    15.771787    124   ACE   123  
1132  C2     6      c_3o         c_3o   0.470000   -0.320703    -0.903945    16.312095    124   ACE   123  
1133  C3     6      c_4          c_4    -0.129000  -1.001977    -0.395688    17.563404    124   ACE   123  
1134  O4     8      o_1          o_1    -0.470000  0.527062     -0.262355    15.705857    124   ACE   123  
1135  H5     1      h_1          h_1    0.043000   -1.721831    -2.437369    15.665845    124   ACE   123  
1136  H6     1      h_1          h_1    0.043000   -0.131276    -2.529999    14.853145    124   ACE   123  
1137  H7     1      h_1          h_1    0.043000   -0.406045    -3.154278    16.388251    124   ACE   123  
1138  H8     1      h_1          h_1    0.043000   -1.376358    -1.161725    18.199894    124   ACE   123  
1139  H9     1      h_1          h_1    0.043000   -0.292707    0.320798     18.041454    124   ACE   123  
1140  H10    1      h_1          h_1    0.043000   -1.887600    0.206788     17.298187    124   ACE   123  
1141  C1     6      c_4          c_4    -0.129000  -12.567101   -8.363313    10.873831    125   ACE   124  
1142  C2     6      c_3o         c_3o   0.470000   -11.779003   -7.150550    11.367061    125   ACE   124  
1143  C3     6      c_4          c_4    -0.129000  -10.851014   -7.415218    12.511090    125   ACE   124  
1144  O4     8      o_1          o_1    -0.470000  -11.705042   -6.122465    10.717719    125   ACE   124  
1145  H5     1      h_1          h_1    0.043000   -13.638062   -8.117389    10.931670    125   ACE   124  
1146  H6     1      h_1          h_1    0.043000   -12.243510   -8.343911    9.850040     125   ACE   124  
1147  H7     1      h_1          h_1    0.043000   -12.289000   -9.250322    11.417889    125   ACE   124  
1148  H8     1      h_1          h_1    0.043000   -11.411074   -7.945936    13.269661    125   ACE   124  
1149  H9     1      h_1          h_1    0.043000   -10.075414   -8.124061    12.123483    125   ACE   124  
1150  H10    1      h_1          h_1    0.043000   -10.240719   -6.531903    12.815473    125   ACE   124  
1151  C1     6      c_4          c_4    -0.129000  8.970372     8.199446     -12.049926   126   ACE   125  
1152  C2     6      c_3o         c_3o   0.470000   8.590697     9.204656     -13.105346   126   ACE   125  
1153  C3     6      c_4          c_4    -0.129000  7.126922     9.336401     -13.507406   126   ACE   125  
1154  O4     8      o_1          o_1    -0.470000  9.420202     9.949272     -13.550633   126   ACE   125  
1155  H5     1      h_1          h_1    0.043000   8.881758     7.196154     -12.478005   126   ACE   125  
1156  H6     1      h_1          h_1    0.043000   10.018562    8.268678     -11.771076   126   ACE   125  
1157  H7     1      h_1          h_1    0.043000   8.263732     8.225543     -11.206991   126   ACE   125  
1158  H8     1      h_1          h_1    0.043000   7.175279     8.834558     -14.442571   126   ACE   125  
1159  H9     1      h_1          h_1    0.043000   6.424697     8.788366     -12.841994   126   ACE   125  
1160  H10    1      h_1          h_1    0.043000   6.914609     10.437999    -13.596568   126   ACE   125  
1161  C1     6      c_4          c_4    -0.129000  -13.806465   -14.772277   -11.662405   127   ACE   126  
1162  C2     6      c_3o         c_3o   0.470000   -14.003214   -16.249609   -11.873033   127   ACE   126  
1163  C3     6      c_4          c_4    -0.129000  -14.976877   -16.708870   -12.952667   127   ACE   126  
1164  O4     8      o_1          o_1    -0.470000  -13.328868   -17.090210   -11.331274   127   ACE   126  
1165  H5     1      h_1          h_1    0.043000   -13.192388   -14.462216   -12.488789   127   ACE   126  
1166  H6     1      h_1          h_1    0.043000   -14.674128   -14.095132   -11.631595   127   ACE   126  
1167  H7     1      h_1          h_1    0.043000   -13.140209   -14.633428   -10.778389   127   ACE   126  
1168  H8     1      h_1          h_1    0.043000   -15.041951   -17.820274   -13.107363   127   ACE   126  
1169  H9     1      h_1          h_1    0.043000   -15.978065   -16.170904   -12.942488   127   ACE   126  
1170  H10    1      h_1          h_1    0.043000   -14.476120   -16.436531   -13.928645   127   ACE   126  
1171  C1     6      c_4          c_4    -0.129000  -5.549859    -8.250610    8.438046     128   ACE   127  
1172  C2     6      c_3o         c_3o   0.470000   -5.576013    -9.691689    7.959343     128   ACE   127  
1173  C3     6      c_4          c_4    -0.129000  -4.875446    -10.662966   8.892888     128   ACE   127  
1174  O4     8      o_1          o_1    -0.470000  -6.101835    -10.021239   6.885712     128   ACE   127  
1175  H5     1      h_1          h_1    0.043000   -6.376312    -7.602526    8.260817     128   ACE   127  
1176  H6     1      h_1          h_1    0.043000   -4.931824    -8.148961    9.318816     128   ACE   127  
1177  H7     1      h_1          h_1    0.043000   -4.832993    -7.905869    7.685621     128   ACE   127  
1178  H8     1      h_1          h_1    0.043000   -4.999029    -11.664311   8.657795     128   ACE   127  
1179  H9     1      h_1          h_1    0.043000   -3.832667    -10.404955   8.808134     128   ACE   127  
1180  H10    1      h_1          h_1    0.043000   -5.117620    -10.512722   9.971737     128   ACE   127  
1181  C1     6      c_4          c_4    -0.129000  1.457407     -11.744169   2.142240     129   ACE   128  
1182  C2     6      c_3o         c_3o   0.470000   1.995791     -10.958217   3.339783     129   ACE   128  
1183  C3     6      c_4          c_4    -0.129000  2.082716     -9.463303    3.054030     129   ACE   128  
1184  O4     8      o_1          o_1    -0.470000  2.406282     -11.452421   4.387950     129   ACE   128  
1185  H5     1      h_1          h_1    0.043000   2.187355     -12.404706   1.669191     129   ACE   128  
1186  H6     1      h_1          h_1    0.043000   0.754794     -12.403434   2.671000     129   ACE   128  
1187  H7     1      h_1          h_1    0.043000   0.992188     -11.171417   1.294412     129   ACE   128  
1188  H8     1      h_1          h_1    0.043000   2.232736     -8.962708    3.978581     129   ACE   128  
1189  H9     1      h_1          h_1    0.043000   2.981835     -9.260368    2.465224     129   ACE   128  
1190  H10    1      h_1          h_1    0.043000   1.192140     -9.063906    2.496288     129   ACE   128  
1191  C1     6      c_4          c_4    -0.129000  5.784270     -10.906834   -3.911290    130   ACE   129  
1192  C2     6      c_3o         c_3o   0.470000   6.693001     -10.767551   -5.149325    130   ACE   129  
1193  C3     6      c_4          c_4    -0.129000  8.014522     -11.528938   -5.029556    130   ACE   129  
1194  O4     8      o_1          o_1    -0.470000  6.372185     -10.084189   -6.099139    130   ACE   129  
1195  H5     1      h_1          h_1    0.043000   6.305677     -10.466363   -3.091662    130   ACE   129  
1196  H6     1      h_1          h_1    0.043000   4.833953     -10.318489   -3.906304    130   ACE   129  
1197  H7     1      h_1          h_1    0.043000   5.599650     -11.915122   -3.617983    130   ACE   129  
1198  H8     1      h_1          h_1    0.043000   8.421840     -11.818695   -5.996239    130   ACE   129  
1199  H9     1      h_1          h_1    0.043000   8.651720     -10.765701   -4.714497    130   ACE   129  
1200  H10    1      h_1          h_1    0.043000   7.988275     -12.395820   -4.326618    130   ACE   129  
1201  C1     6      c_4          c_4    -0.129000  11.391588    9.772239     2.809783     131   ACE   130  
1202  C2     6      c_3o         c_3o   0.470000   12.856267    9.625232     3.043999     131   ACE   130  
1203  C3     6      c_4          c_4    -0.129000  13.579455    10.819198    3.583459     131   ACE   130  
1204  O4     8      o_1          o_1    -0.470000  13.379045    8.523103     2.914460     131   ACE   130  
1205  H5     1      h_1          h_1    0.043000   10.964658    10.207013    3.761782     131   ACE   130  
1206  H6     1      h_1          h_1    0.043000   11.267467    10.474617    1.998773     131   ACE   130  
1207  H7     1      h_1          h_1    0.043000   10.987948    8.792030     2.541052     131   ACE   130  
1208  H8     1      h_1          h_1    0.043000   14.524194    10.526549    4.039869     131   ACE   130  
1209  H9     1      h_1          h_1    0.043000   13.754166    11.458404    2.789818     131   ACE   130  
1210  H10    1      h_1          h_1    0.043000   12.911664    11.417716    4.267527     131   ACE   130  
1211  C1     6      c_4          c_4    -0.129000  8.301776     1.933314     0.218496     132   ACE   131  
1212  C2     6      c_3o         c_3o   0.470000   9.283521     1.092374     -0.596926    132   ACE   131  
1213  C3     6      c_4          c_4    -0.129000  10.650647    0.826148     0.065017     132   ACE   131  
1214  O4     8      o_1          o_1    -0.470000  9.062938     0.763292     -1.744514    132   ACE   131  
1215  H5     1      h_1          h_1    0.043000   7.818668     2.721010     -0.365104    132   ACE   131  
1216  H6     1      h_1          h_1    0.043000   7.487097     1.313217     0.620920     132   ACE   131  
1217  H7     1      h_1          h_1    0.043000   8.786652     2.395724     1.111240     132   ACE   131  
1218  H8     1      h_1          h_1    0.043000   11.497439    1.034541     -0.575133    132   ACE   131  
1219  H9     1      h_1          h_1    0.043000   10.713477    1.403174     1.062572     132   ACE   131  
1220  H10    1      h_1          h_1    0.043000   10.757228    -0.299176    0.202631     132   ACE   131  
1221  C1     6      c_4          c_4    -0.129000  -4.998178    -5.937308    5.071440     133   ACE   132  
1222  C2     6      c_3o         c_3o   0.470000   -5.530872    -5.583840    3.758096     133   ACE   132  
1223  C3     6      c_4          c_4    -0.129000  -7.026281    -5.365282    3.751863     133   ACE   132  
1224  O4     8      o_1          o_1    -0.470000  -4.854172    -5.442327    2.747720     133   ACE   132  
1225  H5     1      h_1          h_1    0.043000   -5.519427    -6.848917    5.413636     133   ACE   132  
1226  H6     1      h_1          h_1    0.043000   -3.880235    -6.093749    5.055864     133   ACE   132  
1227  H7     1      h_1          h_1    0.043000   -5.285197    -5.142147    5.752662     133   ACE   132  
1228  H8     1      h_1          h_1    0.043000   -7.409359    -6.053560    4.471099     133   ACE   132  
1229  H9     1      h_1          h_1    0.043000   -7.440663    -4.422919    4.205609     133   ACE   132  
1230  H10    1      h_1          h_1    0.043000   -7.518218    -5.488422    2.730972     133   ACE   132  
1231  C1     6      c_4          c_4    -0.129000  0.821537     2.451775     -1.494191    134   ACE   133  
1232  C2     6      c_3o         c_3o   0.470000   -0.717650    2.725810     -1.435047    134   ACE   133  
1233  C3     6      c_4          c_4    -0.129000  -1.299865    3.588638     -0.323561    134   ACE   133  
1234  O4     8      o_1          o_1    -0.470000  -1.417973    2.148908     -2.244394    134   ACE   133  
1235  H5     1      h_1          h_1    0.043000   1.021218     1.593592     -0.820002    134   ACE   133  
1236  H6     1      h_1          h_1    0.043000   0.949830     2.037502     -2.537153    134   ACE   133  
1237  H7     1      h_1          h_1    0.043000   1.384433     3.295867     -1.176002    134   ACE   133  
1238  H8     1      h_1          h_1    0.043000   -0.759950    4.477243     -0.125391    134   ACE   133  
1239  H9     1      h_1          h_1    0.043000   -2.265197    3.974271     -0.579094    134   ACE   133  
1240  H10    1      h_1          h_1    0.043000   -1.387833    3.058682     0.605316     134   ACE   133  
1241  C1     6      c_4          c_4    -0.129000  -4.080991    -4.981035    -13.653170   135   ACE   134  
1242  C2     6      c_3o         c_3o   0.470000   -4.971284    -6.199560    -13.985804   135   ACE   134  
1243  C3     6      c_4          c_4    -0.129000  -5.694180    -6.149840    -15.313546   135   ACE   134  
1244  O4     8      o_1          o_1    -0.470000  -5.048940    -7.148350    -13.176101   135   ACE   134  
1245  H5     1      h_1          h_1    0.043000   -3.230240    -5.374805    -13.037938   135   ACE   134  
1246  H6     1      h_1          h_1    0.043000   -3.767240    -4.443780    -14.585734   135   ACE   134  
1247  H7     1      h_1          h_1    0.043000   -4.613325    -4.349610    -12.925736   135   ACE   134  
1248  H8     1      h_1          h_1    0.043000   -5.841157    -7.158288    -15.711192   135   ACE   134  
1249  H9     1      h_1          h_1    0.043000   -6.679594    -5.806578    -15.056512   135   ACE   134  
1250  H10    1      h_1          h_1    0.043000   -5.360393    -5.453801    -16.107645   135   ACE   134  
1251  C1     6      c_4          c_4    -0.129000  4.859674     -2.249415    -5.379715    136   ACE   135  
1252  C2     6      c_3o         c_3o   0.470000   5.838158     -2.271109    -4.205726    136   ACE   135  
1253  C3     6      c_4          c_4    -0.129000  6.904256     -1.179014    -4.340327    136   ACE   135  
1254  O4     8      o_1          o_1    -0.470000  5.652209     -2.983149    -3.246105    136   ACE   135  
1255  H5     1      h_1          h_1    0.043000   4.290720     -1.278207    -5.411025    136   ACE   135  
1256  H6     1      h_1          h_1    0.043000   5.514837     -2.376693    -6.231207    136   ACE   135  
1257  H7     1      h_1          h_1    0.043000   4.218161     -3.102953    -5.277827    136   ACE   135  
1258  H8     1      h_1          h_1    0.043000   7.782304     -1.523938    -3.813133    136   ACE   135  
1259  H9     1      h_1          h_1    0.043000   7.157849     -1.012086    -5.387127    136   ACE   135  
1260  H10    1      h_1          h_1    0.043000   6.522434     -0.197398    -3.918383    136   ACE   135  
1261  C1     6      c_4          c_4    -0.129000  0.383143     11.473240    -11.540335   137   ACE   136  
1262  C2     6      c_3o         c_3o   0.470000   -0.868636    10.643525    -11.716676   137   ACE   136  
1263  C3     6      c_4          c_4    -0.129000  -1.866756    10.714370    -10.606078   137   ACE   136  
1264  O4     8      o_1          o_1    -0.470000  -0.999628    10.036331    -12.755880   137   ACE   136  
1265  H5     1      h_1          h_1    0.043000   1.173696     10.932625    -12.071004   137   ACE   136  
1266  H6     1      h_1          h_1    0.043000   0.277355     12.380477    -12.173601   137   ACE   136  
1267  H7     1      h_1          h_1    0.043000   0.574844     11.698803    -10.482895   137   ACE   136  
1268  H8     1      h_1          h_1    0.043000   -1.994435    11.834627    -10.415807   137   ACE   136  
1269  H9     1      h_1          h_1    0.043000   -2.826009    10.218394    -10.841280   137   ACE   136  
1270  H10    1      h_1          h_1    0.043000   -1.489708    10.227662    -9.720893    137   ACE   136  
1271  C1     6      c_4          c_4    -0.129000  -0.435004    12.125593    0.419377     138   ACE   137  
1272  C2     6      c_3o         c_3o   0.470000   -0.067160    13.096120    -0.658789    138   ACE   137  
1273  C3     6      c_4          c_4    -0.129000  0.462606     12.517689    -1.949420    138   ACE   137  
1274  O4     8      o_1          o_1    -0.470000  -0.027851    14.300036    -0.590389    138   ACE   137  
1275  H5     1      h_1          h_1    0.043000   -0.499569    12.526817    1.451262     138   ACE   137  
1276  H6     1      h_1          h_1    0.043000   -1.359800    11.575553    0.067922     138   ACE   137  
1277  H7     1      h_1          h_1    0.043000   0.197639     11.287327    0.501079     138   ACE   137  
1278  H8     1      h_1          h_1    0.043000   -0.073212    11.618564    -2.120398    138   ACE   137  
1279  H9     1      h_1          h_1    0.043000   0.503627     13.310101    -2.742103    138   ACE   137  
1280  H10    1      h_1          h_1    0.043000   1.453615     12.220754    -1.711149    138   ACE   137  
1281  C1     6      c_4          c_4    -0.129000  11.429551    -6.114451    7.654613     139   ACE   138  
1282  C2     6      c_3o         c_3o   0.470000   10.809288    -6.420947    9.009570     139   ACE   138  
1283  C3     6      c_4          c_4    -0.129000  11.746956    -6.314246    10.192169    139   ACE   138  
1284  O4     8      o_1          o_1    -0.470000  9.660072     -6.811659    9.150425     139   ACE   138  
1285  H5     1      h_1          h_1    0.043000   11.987714    -5.188272    7.825334     139   ACE   138  
1286  H6     1      h_1          h_1    0.043000   12.058545    -6.900758    7.378764     139   ACE   138  
1287  H7     1      h_1          h_1    0.043000   10.661276    -5.963851    6.905316     139   ACE   138  
1288  H8     1      h_1          h_1    0.043000   12.415771    -7.177776    10.352349    139   ACE   138  
1289  H9     1      h_1          h_1    0.043000   12.385587    -5.432194    10.237263    139   ACE   138  
1290  H10    1      h_1          h_1    0.043000   11.093608    -6.293298    11.049228    139   ACE   138  
1291  C1     6      c_4          c_4    -0.129000  2.008988     -10.479388   -6.388499    140   ACE   139  
1292  C2     6      c_3o         c_3o   0.470000   1.482321     -11.398338   -5.270807    140   ACE   139  
1293  C3     6      c_4          c_4    -0.129000  0.069683     -11.253504   -4.804658    140   ACE   139  
1294  O4     8      o_1          o_1    -0.470000  2.341402     -12.061415   -4.717257    140   ACE   139  
1295  H5     1      h_1          h_1    0.043000   1.495764     -9.486982    -6.374088    140   ACE   139  
1296  H6     1      h_1          h_1    0.043000   3.075349     -10.260137   -6.385428    140   ACE   139  
1297  H7     1      h_1          h_1    0.043000   1.587502     -10.839776   -7.348548    140   ACE   139  
1298  H8     1      h_1          h_1    0.043000   -0.570577    -11.970086   -5.322387    140   ACE   139  
1299  H9     1      h_1          h_1    0.043000   0.073883     -11.519160   -3.758083    140   ACE   139  
1300  H10    1      h_1          h_1    0.043000   -0.314687    -10.190924   -5.128867    140   ACE   139  
1301  C1     6      c_4          c_4    -0.129000  -7.915113    -9.760591    -3.516454    141   ACE   140  
1302  C2     6      c_3o         c_3o   0.470000   -7.225303    -8.645942    -4.392052    141   ACE   140  
1303  C3     6      c_4          c_4    -0.129000  -7.167486    -7.314339    -3.701678    141   ACE   140  
1304  O4     8      o_1          o_1    -0.470000  -6.638241    -8.810657    -5.438467    141   ACE   140  
1305  H5     1      h_1          h_1    0.043000   -7.861554    -10.708937   -4.139200    141   ACE   140  
1306  H6     1      h_1          h_1    0.043000   -7.384613    -9.923738    -2.562279    141   ACE   140  
1307  H7     1      h_1          h_1    0.043000   -8.936495    -9.425512    -3.319562    141   ACE   140  
1308  H8     1      h_1          h_1    0.043000   -8.231903    -7.112288    -3.457279    141   ACE   140  
1309  H9     1      h_1          h_1    0.043000   -6.600803    -7.523627    -2.684192    141   ACE   140  
1310  H10    1      h_1          h_1    0.043000   -6.695204    -6.531664    -4.284821    141   ACE   140  
1311  C1     6      c_4          c_4    -0.129000  -0.157025    5.015903     -7.173599    142   ACE   141  
1312  C2     6      c_3o         c_3o   0.470000   -0.821358    3.608554     -7.074981    142   ACE   141  
1313  C3     6      c_4          c_4    -0.129000  -1.475569    3.335581     -5.712277    142   ACE   141  
1314  O4     8      o_1          o_1    -0.470000  -1.040207    2.819804     -7.940622    142   ACE   141  
1315  H5     1      h_1          h_1    0.043000   0.470446     5.140212     -8.058246    142   ACE   141  
1316  H6     1      h_1          h_1    0.043000   -0.862488    5.868275     -7.251666    142   ACE   141  
1317  H7     1      h_1          h_1    0.043000   0.424330     5.406593     -6.252145    142   ACE   141  
1318  H8     1      h_1          h_1    0.043000   -2.372838    3.936675     -5.683759    142   ACE   141  
1319  H9     1      h_1          h_1    0.043000   -1.934077    2.318602     -5.871665    142   ACE   141  
1320  H10    1      h_1          h_1    0.043000   -0.826662    3.425573     -4.823021    142   ACE   141  
1321  C1     6      c_4          c_4    -0.129000  7.088962     -11.093526   -14.896404   143   ACE   142  
1322  C2     6      c_3o         c_3o   0.470000   7.698916     -10.379816   -13.682187   143   ACE   142  
1323  C3     6      c_4          c_4    -0.129000  7.079536     -10.922398   -12.336151   143   ACE   142  
1324  O4     8      o_1          o_1    -0.470000  8.570475     -9.479432    -13.739247   143   ACE   142  
1325  H5     1      h_1          h_1    0.043000   6.366241     -11.860822   -14.652219   143   ACE   142  
1326  H6     1      h_1          h_1    0.043000   6.878823     -10.462469   -15.808920   143   ACE   142  
1327  H7     1      h_1          h_1    0.043000   7.968192     -11.564662   -15.289772   143   ACE   142  
1328  H8     1      h_1          h_1    0.043000   6.230358     -10.226452   -12.261194   143   ACE   142  
1329  H9     1      h_1          h_1    0.043000   6.599951     -11.905023   -12.369634   143   ACE   142  
1330  H10    1      h_1          h_1    0.043000   7.745840     -10.846284   -11.462422   143   ACE   142  
1331  C1     6      c_4          c_4    -0.129000  13.303499    14.974250    -8.213003    144   ACE   143  
1332  C2     6      c_3o         c_3o   0.470000   12.143783    14.070926    -7.853947    144   ACE   143  
1333  C3     6      c_4          c_4    -0.129000  10.812760    14.768278    -7.428984    144   ACE   143  
1334  O4     8      o_1          o_1    -0.470000  12.240183    12.858655    -7.947877    144   ACE   143  
1335  H5     1      h_1          h_1    0.043000   13.133640    16.095719    -7.907248    144   ACE   143  
1336  H6     1      h_1          h_1    0.043000   14.213859    14.692662    -7.615744    144   ACE   143  
1337  H7     1      h_1          h_1    0.043000   13.504069    14.855121    -9.312364    144   ACE   143  
1338  H8     1      h_1          h_1    0.043000   10.479688    15.420445    -8.263311    144   ACE   143  
1339  H9     1      h_1          h_1    0.043000   10.098168    13.975408    -7.271820    144   ACE   143  
1340  H10    1      h_1          h_1    0.043000   10.924379    15.337678    -6.410365    144   ACE   143  
1341  C1     6      c_4          c_4    -0.129000  -6.675377    0.949503     -1.868373    145   ACE   144  
1342  C2     6      c_3o         c_3o   0.470000   -5.648662    0.538367     -0.826692    145   ACE   144  
1343  C3     6      c_4          c_4    -0.129000  -4.344943    1.323326     -0.852679    145   ACE   144  
1344  O4     8      o_1          o_1    -0.470000  -5.770448    -0.474465    -0.121695    145   ACE   144  
1345  H5     1      h_1          h_1    0.043000   -6.089940    1.228157     -2.727247    145   ACE   144  
1346  H6     1      h_1          h_1    0.043000   -7.468543    0.182240     -2.136184    145   ACE   144  
1347  H7     1      h_1          h_1    0.043000   -7.129962    1.872229     -1.488064    145   ACE   144  
1348  H8     1      h_1          h_1    0.043000   -4.200605    1.596681     0.186186     145   ACE   144  
1349  H9     1      h_1          h_1    0.043000   -3.497275    0.714732     -1.238655    145   ACE   144  
1350  H10    1      h_1          h_1    0.043000   -4.322236    2.248338     -1.504637    145   ACE   144  
1351  C1     6      c_4          c_4    -0.129000  3.645665     7.508409     -4.729221    146   ACE   145  
1352  C2     6      c_3o         c_3o   0.470000   3.409570     6.260440     -5.515161    146   ACE   145  
1353  C3     6      c_4          c_4    -0.129000  3.003773     5.061913     -4.671007    146   ACE   145  
1354  O4     8      o_1          o_1    -0.470000  3.529344     6.282847     -6.719633    146   ACE   145  
1355  H5     1      h_1          h_1    0.043000   4.732647     7.553395     -4.557781    146   ACE   145  
1356  H6     1      h_1          h_1    0.043000   3.466930     8.356830     -5.469546    146   ACE   145  
1357  H7     1      h_1          h_1    0.043000   3.146913     7.506751     -3.711494    146   ACE   145  
1358  H8     1      h_1          h_1    0.043000   3.824862     4.928223     -4.036334    146   ACE   145  
1359  H9     1      h_1          h_1    0.043000   2.223395     5.212276     -3.860314    146   ACE   145  
1360  H10    1      h_1          h_1    0.043000   2.787752     4.125806     -5.208906    146   ACE   145  
1361  C1     6      c_4          c_4    -0.129000  -0.296606    -13.328611   13.025731    147   ACE   146  
1362  C2     6      c_3o         c_3o   0.470000   -1.571637    -13.604004   13.738851    147   ACE   146  
1363  C3     6      c_4          c_4    -0.129000  -2.717220    -14.204844   12.889209    147   ACE   146  
1364  O4     8      o_1          o_1    -0.470000  -1.726124    -13.419522   14.953609    147   ACE   146  
1365  H5     1      h_1          h_1    0.043000   -0.294309    -12.240412   12.694287    147   ACE   146  
1366  H6     1      h_1          h_1    0.043000   0.473709     -13.471577   13.825630    147   ACE   146  
1367  H7     1      h_1          h_1    0.043000   -0.192898    -13.984786   12.059277    147   ACE   146  
1368  H8     1      h_1          h_1    0.043000   -3.011549    -15.203898   13.232108    147   ACE   146  
1369  H9     1      h_1          h_1    0.043000   -3.566093    -13.451796   12.982308    147   ACE   146  
1370  H10    1      h_1          h_1    0.043000   -2.355219    -14.180297   11.861351    147   ACE   146  
1371  C1     6      c_4          c_4    -0.129000  -8.113623    14.762762    -0.373513    148   ACE   147  
1372  C2     6      c_3o         c_3o   0.470000   -6.927155    14.120773    0.449210     148   ACE   147  
1373  C3     6      c_4          c_4    -0.129000  -7.282319    13.300868    1.702779     148   ACE   147  
1374  O4     8      o_1          o_1    -0.470000  -5.774955    14.282572    0.125521     148   ACE   147  
1375  H5     1      h_1          h_1    0.043000   -8.798523    15.451775    0.076524     148   ACE   147  
1376  H6     1      h_1          h_1    0.043000   -7.658120    15.415365    -1.153821    148   ACE   147  
1377  H7     1      h_1          h_1    0.043000   -8.789527    13.986499    -0.764821    148   ACE   147  
1378  H8     1      h_1          h_1    0.043000   -6.415306    13.149235    2.341431     148   ACE   147  
1379  H9     1      h_1          h_1    0.043000   -8.035387    13.871305    2.162098     148   ACE   147  
1380  H10    1      h_1          h_1    0.043000   -7.589801    12.350814    1.389994     148   ACE   147  
1381  C1     6      c_4          c_4    -0.129000  -5.001158    -12.449328   -2.866526    149   ACE   148  
1382  C2     6      c_3o         c_3o   0.470000   -4.097454    -12.975808   -3.989070    149   ACE   148  
1383  C3     6      c_4          c_4    -0.129000  -2.662096    -13.165384   -3.621718    149   ACE   148  
1384  O4     8      o_1          o_1    -0.470000  -4.591345    -13.297013   -5.036039    149   ACE   148  
1385  H5     1      h_1          h_1    0.043000   -4.796722    -12.783220   -1.841013    149   ACE   148  
1386  H6     1      h_1          h_1    0.043000   -4.836413    -11.362298   -2.818079    149   ACE   148  
1387  H7     1      h_1          h_1    0.043000   -6.040150    -12.641787   -3.133552    149   ACE   148  
1388  H8     1      h_1          h_1    0.043000   -2.303277    -12.234544   -3.277241    149   ACE   148  
1389  H9     1      h_1          h_1    0.043000   -2.507158    -13.904814   -2.763432    149   ACE   148  
1390  H10    1      h_1          h_1    0.043000   -2.162122    -13.550593   -4.539911    149   ACE   148  
1391  C1     6      c_4          c_4    -0.129000  -2.311776    8.071444     7.538276     150   ACE   149  
1392  C2     6      c_3o         c_3o   0.470000   -2.911865    9.045832     6.607567     150   ACE   149  
1393  C3     6      c_4          c_4    -0.129000  -2.041875    9.994476     5.769280     150   ACE   149  
1394  O4     8      o_1          o_1    -0.470000  -4.119220    9.011332     6.500024     150   ACE   149  
1395  H5     1      h_1          h_1    0.043000   -2.610151    8.190448     8.582771     150   ACE   149  
1396  H6     1      h_1          h_1    0.043000   -2.568827    7.050925     7.164135     150   ACE   149  
1397  H7     1      h_1          h_1    0.043000   -1.265816    8.231085     7.506567     150   ACE   149  
1398  H8     1      h_1          h_1    0.043000   -1.097796    9.528476     5.439446     150   ACE   149  
1399  H9     1      h_1          h_1    0.043000   -2.547813    10.510819    4.987846     150   ACE   149  
1400  H10    1      h_1          h_1    0.043000   -1.614463    10.774327    6.405393     150   ACE   149  
1401  C1     6      c_4          c_4    -0.129000  4.090476     -14.081811   -15.181354   151   ACE   150  
1402  C2     6      c_3o         c_3o   0.470000   4.827035     -15.171851   -14.416543   151   ACE   150  
1403  C3     6      c_4          c_4    -0.129000  5.758612     -14.906002   -13.279534   151   ACE   150  
1404  O4     8      o_1          o_1    -0.470000  4.618898     -16.291580   -14.873828   151   ACE   150  
1405  H5     1      h_1          h_1    0.043000   4.673937     -13.212744   -15.200866   151   ACE   150  
1406  H6     1      h_1          h_1    0.043000   3.778406     -14.468680   -16.182802   151   ACE   150  
1407  H7     1      h_1          h_1    0.043000   3.158246     -13.894353   -14.685815   151   ACE   150  
1408  H8     1      h_1          h_1    0.043000   6.713434     -15.186188   -13.584241   151   ACE   150  
1409  H9     1      h_1          h_1    0.043000   5.806827     -13.845312   -13.012220   151   ACE   150  
1410  H10    1      h_1          h_1    0.043000   5.342326     -15.525188   -12.486348   151   ACE   150  
1411  C1     6      c_4          c_4    -0.129000  11.558367    -3.893570    -2.470142    152   ACE   151  
1412  C2     6      c_3o         c_3o   0.470000   12.285285    -3.057795    -3.454796    152   ACE   151  
1413  C3     6      c_4          c_4    -0.129000  11.670430    -1.632111    -3.688263    152   ACE   151  
1414  O4     8      o_1          o_1    -0.470000  13.267134    -3.449769    -4.067095    152   ACE   151  
1415  H5     1      h_1          h_1    0.043000   11.921329    -4.851573    -2.290733    152   ACE   151  
1416  H6     1      h_1          h_1    0.043000   11.429538    -3.337797    -1.548580    152   ACE   151  
1417  H7     1      h_1          h_1    0.043000   10.539130    -3.854166    -2.966655    152   ACE   151  
1418  H8     1      h_1          h_1    0.043000   10.659990    -1.631870    -4.183555    152   ACE   151  
1419  H9     1      h_1          h_1    0.043000   11.526091    -1.076835    -2.706296    152   ACE   151  
1420  H10    1      h_1          h_1    0.043000   12.293400    -1.101789    -4.388985    152   ACE   151  
1421  C1     6      c_4          c_4    -0.129000  -11.272292   9.309060     6.357492     153   ACE   152  
1422  C2     6      c_3o         c_3o   0.470000   -10.789115   9.778178     7.682905     153   ACE   152  
1423  C3     6      c_4          c_4    -0.129000  -11.522338   9.110583     8.813437     153   ACE   152  
1424  O4     8      o_1          o_1    -0.470000  -10.024122   10.675607    7.860176     153   ACE   152  
1425  H5     1      h_1          h_1    0.043000   -11.088991   10.022981    5.470644     153   ACE   152  
1426  H6     1      h_1          h_1    0.043000   -10.907989   8.302011     6.122582     153   ACE   152  
1427  H7     1      h_1          h_1    0.043000   -12.344697   9.139860     6.494412     153   ACE   152  
1428  H8     1      h_1          h_1    0.043000   -11.090702   9.431959     9.810116     153   ACE   152  
1429  H9     1      h_1          h_1    0.043000   -12.604954   9.136828     8.699108     153   ACE   152  
1430  H10    1      h_1          h_1    0.043000   -11.309218   8.057500     8.802825     153   ACE   152  
1431  C1     6      c_4          c_4    -0.129000  -16.016063   2.407028     -12.642208   154   ACE   153  
1432  C2     6      c_3o         c_3o   0.470000   -16.598555   3.723703     -12.270943   154   ACE   153  
1433  C3     6      c_4          c_4    -0.129000  -17.098126   3.898059     -10.889364   154   ACE   153  
1434  O4     8      o_1          o_1    -0.470000  -16.614185   4.566972     -13.142962   154   ACE   153  
1435  H5     1      h_1          h_1    0.043000   -15.172578   2.201767     -11.934792   154   ACE   153  
1436  H6     1      h_1          h_1    0.043000   -16.787490   1.709745     -12.365336   154   ACE   153  
1437  H7     1      h_1          h_1    0.043000   -15.864421   2.238405     -13.686327   154   ACE   153  
1438  H8     1      h_1          h_1    0.043000   -16.590051   3.311335     -10.154295   154   ACE   153  
1439  H9     1      h_1          h_1    0.043000   -17.082010   5.010635     -10.632622   154   ACE   153  
1440  H10    1      h_1          h_1    0.043000   -18.197647   3.553624     -11.032363   154   ACE   153  
1441  C1     6      c_4          c_4    -0.129000  -14.374419   7.114182     -11.632009   155   ACE   154  
1442  C2     6      c_3o         c_3o   0.470000   -14.053729   7.871565     -10.375792   155   ACE   154  
1443  C3     6      c_4          c_4    -0.129000  -15.156838   8.628520     -9.697980    155   ACE   154  
1444  O4     8      o_1          o_1    -0.470000  -12.963787   7.789948     -9.840149    155   ACE   154  
1445  H5     1      h_1          h_1    0.043000   -15.310707   6.635513     -11.376077   155   ACE   154  
1446  H6     1      h_1          h_1    0.043000   -14.582406   7.796742     -12.479283   155   ACE   154  
1447  H7     1      h_1          h_1    0.043000   -13.502783   6.395142     -11.864047   155   ACE   154  
1448  H8     1      h_1          h_1    0.043000   -14.926321   9.283762     -8.861906    155   ACE   154  
1449  H9     1      h_1          h_1    0.043000   -15.836356   9.204991     -10.271277   155   ACE   154  
1450  H10    1      h_1          h_1    0.043000   -15.862216   8.007797     -9.160902    155   ACE   154  
1451  C1     6      c_4          c_4    -0.129000  -3.733498    11.735858    -6.173488    156   ACE   155  
1452  C2     6      c_3o         c_3o   0.470000   -3.866284    10.293811    -5.680193    156   ACE   155  
1453  C3     6      c_4          c_4    -0.129000  -2.667788    9.402743     -5.951965    156   ACE   155  
1454  O4     8      o_1          o_1    -0.470000  -4.882869    9.946158     -5.082826    156   ACE   155  
1455  H5     1      h_1          h_1    0.043000   -3.367268    12.230385    -5.204153    156   ACE   155  
1456  H6     1      h_1          h_1    0.043000   -2.922841    11.825992    -6.914001    156   ACE   155  
1457  H7     1      h_1          h_1    0.043000   -4.557145    12.339681    -6.485063    156   ACE   155  
1458  H8     1      h_1          h_1    0.043000   -2.621464    9.054263     -7.036020    156   ACE   155  
1459  H9     1      h_1          h_1    0.043000   -1.768053    9.914030     -5.709049    156   ACE   155  
1460  H10    1      h_1          h_1    0.043000   -2.688438    8.436161     -5.344415    156   ACE   155  
1461  C1     6      c_4          c_4    -0.129000  -10.935384   6.478686     -4.795961    157   ACE   156  
1462  C2     6      c_3o         c_3o   0.470000   -11.616761   7.813695     -4.566051    157   ACE   156  
1463  C3     6      c_4          c_4    -0.129000  -10.924694   8.721013     -3.608101    157   ACE   156  
1464  O4     8      o_1          o_1    -0.470000  -12.630381   8.198626     -5.131116    157   ACE   156  
1465  H5     1      h_1          h_1    0.043000   -9.816334    6.627884     -4.677996    157   ACE   156  
1466  H6     1      h_1          h_1    0.043000   -11.345385   5.876999     -4.051662    157   ACE   156  
1467  H7     1      h_1          h_1    0.043000   -11.158539   6.132665     -5.854050    157   ACE   156  
1468  H8     1      h_1          h_1    0.043000   -10.520031   9.628214     -4.047501    157   ACE   156  
1469  H9     1      h_1          h_1    0.043000   -11.654514   9.100164     -2.948464    157   ACE   156  
1470  H10    1      h_1          h_1    0.043000   -10.156583   8.240235     -3.038419    157   ACE   156  
1471  C1     6      c_4          c_4    -0.129000  4.314960     -5.216323    8.947662     158   ACE   157  
1472  C2     6      c_3o         c_3o   0.470000   2.924218     -5.684278    9.290609     158   ACE   157  
1473  C3     6      c_4          c_4    -0.129000  1.809832     -5.576394    8.288427     158   ACE   157  
1474  O4     8      o_1          o_1    -0.470000  2.694817     -6.046043    10.435170    158   ACE   157  
1475  H5     1      h_1          h_1    0.043000   4.169956     -4.402674    8.258475     158   ACE   157  
1476  H6     1      h_1          h_1    0.043000   4.747284     -4.964922    9.902639     158   ACE   157  
1477  H7     1      h_1          h_1    0.043000   4.923431     -5.997168    8.502172     158   ACE   157  
1478  H8     1      h_1          h_1    0.043000   0.870455     -5.908474    8.701553     158   ACE   157  
1479  H9     1      h_1          h_1    0.043000   1.712789     -4.534098    7.974035     158   ACE   157  
1480  H10    1      h_1          h_1    0.043000   1.972649     -6.113226    7.341152     158   ACE   157  
1481  C1     6      c_4          c_4    -0.129000  9.381067     4.320245     11.315351    159   ACE   158  
1482  C2     6      c_3o         c_3o   0.470000   8.695407     5.590014     11.769708    159   ACE   158  
1483  C3     6      c_4          c_4    -0.129000  9.471094     6.929782     11.843412    159   ACE   158  
1484  O4     8      o_1          o_1    -0.470000  7.511730     5.523658     12.029257    159   ACE   158  
1485  H5     1      h_1          h_1    0.043000   10.118874    4.039003     12.091768    159   ACE   158  
1486  H6     1      h_1          h_1    0.043000   8.625156     3.595902     11.036290    159   ACE   158  
1487  H7     1      h_1          h_1    0.043000   9.999916     4.541609     10.465431    159   ACE   158  
1488  H8     1      h_1          h_1    0.043000   10.094146    7.097008     10.947417    159   ACE   158  
1489  H9     1      h_1          h_1    0.043000   8.711196     7.713722     12.074279    159   ACE   158  
1490  H10    1      h_1          h_1    0.043000   10.276118    6.875347     12.643746    159   ACE   158  
1491  C1     6      c_4          c_4    -0.129000  -14.604915   10.835310    -5.753422    160   ACE   159  
1492  C2     6      c_3o         c_3o   0.470000   -16.088369   10.772959    -5.643528    160   ACE   159  
1493  C3     6      c_4          c_4    -0.129000  -16.808677   11.952548    -4.940707    160   ACE   159  
1494  O4     8      o_1          o_1    -0.470000  -16.707193   9.859715     -6.147552    160   ACE   159  
1495  H5     1      h_1          h_1    0.043000   -14.193364   10.496407    -4.858636    160   ACE   159  
1496  H6     1      h_1          h_1    0.043000   -14.287922   10.230179    -6.625162    160   ACE   159  
1497  H7     1      h_1          h_1    0.043000   -14.229223   11.883874    -5.865449    160   ACE   159  
1498  H8     1      h_1          h_1    0.043000   -17.780403   12.071487    -5.451014    160   ACE   159  
1499  H9     1      h_1          h_1    0.043000   -16.952267   11.608066    -3.888463    160   ACE   159  
1500  H10    1      h_1          h_1    0.043000   -16.248843   12.878598    -4.886236    160   ACE   159  
1501  C1     6      c_4          c_4    -0.129000  -3.673116    -7.021473    -4.870445    161   ACE   160  
1502  C2     6      c_3o         c_3o   0.470000   -3.623425    -7.744037    -3.599692    161   ACE   160  
1503  C3     6      c_4          c_4    -0.129000  -2.913912    -9.074346    -3.782226    161   ACE   160  
1504  O4     8      o_1          o_1    -0.470000  -4.055602    -7.400218    -2.559352    161   ACE   160  
1505  H5     1      h_1          h_1    0.043000   -4.091050    -6.000646    -4.700697    161   ACE   160  
1506  H6     1      h_1          h_1    0.043000   -2.726168    -7.152016    -5.515949    161   ACE   160  
1507  H7     1      h_1          h_1    0.043000   -4.508065    -7.408129    -5.459117    161   ACE   160  
1508  H8     1      h_1          h_1    0.043000   -3.641197    -9.810911    -4.175873    161   ACE   160  
1509  H9     1      h_1          h_1    0.043000   -2.096282    -9.019385    -4.523357    161   ACE   160  
1510  H10    1      h_1          h_1    0.043000   -2.640188    -9.513230    -2.828683    161   ACE   160  
1511  C1     6      c_4          c_4    -0.129000  13.583391    2.069929     -2.517592    162   ACE   161  
1512  C2     6      c_3o         c_3o   0.470000   14.456910    2.724996     -1.424708    162   ACE   161  
1513  C3     6      c_4          c_4    -0.129000  14.722697    4.202643     -1.465628    162   ACE   161  
1514  O4     8      o_1          o_1    -0.470000  15.013903    2.061039     -0.600289    162   ACE   161  
1515  H5     1      h_1          h_1    0.043000   13.426978    2.771790     -3.347945    162   ACE   161  
1516  H6     1      h_1          h_1    0.043000   14.080694    1.286733     -3.099306    162   ACE   161  
1517  H7     1      h_1          h_1    0.043000   12.654119    1.626389     -2.262514    162   ACE   161  
1518  H8     1      h_1          h_1    0.043000   15.734176    4.366406     -1.828920    162   ACE   161  
1519  H9     1      h_1          h_1    0.043000   13.976018    4.699386     -2.009108    162   ACE   161  
1520  H10    1      h_1          h_1    0.043000   14.696707    4.551480     -0.458379    162   ACE   161  
1521  C1     6      c_4          c_4    -0.129000  2.657271     -5.191638    4.244089     163   ACE   162  
1522  C2     6      c_3o         c_3o   0.470000   2.868638     -5.727400    2.764281     163   ACE   162  
1523  C3     6      c_4          c_4    -0.129000  4.230471     -6.409149    2.500140     163   ACE   162  
1524  O4     8      o_1          o_1    -0.470000  1.953608     -5.759690    1.935904     163   ACE   162  
1525  H5     1      h_1          h_1    0.043000   1.922017     -4.355505    4.171618     163   ACE   162  
1526  H6     1      h_1          h_1    0.043000   2.124577     -5.938587    4.913336     163   ACE   162  
1527  H7     1      h_1          h_1    0.043000   3.611680     -4.923754    4.749550     163   ACE   162  
1528  H8     1      h_1          h_1    0.043000   5.071433     -5.889870    3.086188     163   ACE   162  
1529  H9     1      h_1          h_1    0.043000   4.160901     -7.436632    2.876820     163   ACE   162  
1530  H10    1      h_1          h_1    0.043000   4.470200     -6.423361    1.433448     163   ACE   162  
1531  C1     6      c_4          c_4    -0.129000  3.532159     -2.013224    -11.794448   164   ACE   163  
1532  C2     6      c_3o         c_3o   0.470000   4.569520     -2.262698    -10.735681   164   ACE   163  
1533  C3     6      c_4          c_4    -0.129000  3.966154     -2.331110    -9.292146    164   ACE   163  
1534  O4     8      o_1          o_1    -0.470000  5.654919     -2.601593    -11.013609   164   ACE   163  
1535  H5     1      h_1          h_1    0.043000   2.827731     -1.132407    -11.638503   164   ACE   163  
1536  H6     1      h_1          h_1    0.043000   3.862087     -1.990919    -12.841358   164   ACE   163  
1537  H7     1      h_1          h_1    0.043000   2.903348     -2.876381    -11.749430   164   ACE   163  
1538  H8     1      h_1          h_1    0.043000   3.285202     -1.473103    -9.158117    164   ACE   163  
1539  H9     1      h_1          h_1    0.043000   3.331288     -3.140693    -9.054579    164   ACE   163  
1540  H10    1      h_1          h_1    0.043000   4.822231     -2.343502    -8.714611    164   ACE   163  
1541  C1     6      c_4          c_4    -0.129000  5.648138     -13.373458   -9.759889    165   ACE   164  
1542  C2     6      c_3o         c_3o   0.470000   5.497507     -13.828099   -8.325261    165   ACE   164  
1543  C3     6      c_4          c_4    -0.129000  4.254893     -13.373462   -7.577446    165   ACE   164  
1544  O4     8      o_1          o_1    -0.470000  6.383770     -14.433227   -7.754095    165   ACE   164  
1545  H5     1      h_1          h_1    0.043000   4.694304     -13.098945   -10.164639   165   ACE   164  
1546  H6     1      h_1          h_1    0.043000   6.319367     -12.490641   -9.826548    165   ACE   164  
1547  H7     1      h_1          h_1    0.043000   6.071069     -14.226785   -10.399656   165   ACE   164  
1548  H8     1      h_1          h_1    0.043000   3.922510     -13.932241   -6.691698    165   ACE   164  
1549  H9     1      h_1          h_1    0.043000   4.434161     -12.369651   -7.113683    165   ACE   164  
1550  H10    1      h_1          h_1    0.043000   3.390890     -13.220010   -8.287973    165   ACE   164  
1551  C1     6      c_4          c_4    -0.129000  0.064732     -13.859887   -8.699896    166   ACE   165  
1552  C2     6      c_3o         c_3o   0.470000   -1.142690    -13.118623   -9.376489    166   ACE   165  
1553  C3     6      c_4          c_4    -0.129000  -0.824962    -11.725827   -9.931782    166   ACE   165  
1554  O4     8      o_1          o_1    -0.470000  -2.260228    -13.607731   -9.312256    166   ACE   165  
1555  H5     1      h_1          h_1    0.043000   -0.084393    -14.883288   -8.342748    166   ACE   165  
1556  H6     1      h_1          h_1    0.043000   0.843081     -13.925043   -9.447078    166   ACE   165  
1557  H7     1      h_1          h_1    0.043000   0.345758     -13.131707   -7.877107    166   ACE   165  
1558  H8     1      h_1          h_1    0.043000   -1.689809    -11.403206   -10.555265   166   ACE   165  
1559  H9     1      h_1          h_1    0.043000   -0.539907    -10.997933   -9.159262    166   ACE   165  
1560  H10    1      h_1          h_1    0.043000   -0.055509    -11.782060   -10.653792   166   ACE   165  
1561  C1     6      c_4          c_4    -0.129000  -11.232546   -1.294211    10.114706    167   ACE   166  
1562  C2     6      c_3o         c_3o   0.470000   -11.671704   0.071235     9.880039     167   ACE   166  
1563  C3     6      c_4          c_4    -0.129000  -11.202362   1.030825     10.889531    167   ACE   166  
1564  O4     8      o_1          o_1    -0.470000  -12.323138   0.425465     8.903527     167   ACE   166  
1565  H5     1      h_1          h_1    0.043000   -11.617705   -1.964497    9.346868     167   ACE   166  
1566  H6     1      h_1          h_1    0.043000   -10.150455   -1.263212    10.061354    167   ACE   166  
1567  H7     1      h_1          h_1    0.043000   -11.452322   -1.564034    11.139531    167   ACE   166  
1568  H8     1      h_1          h_1    0.043000   -10.964088   0.423553     11.843295    167   ACE   166  
1569  H9     1      h_1          h_1    0.043000   -10.370514   1.552498     10.511683    167   ACE   166  
1570  H10    1      h_1          h_1    0.043000   -11.939434   1.683989     11.250969    167   ACE   166  
1571  C1     6      c_4          c_4    -0.129000  4.763342     10.407069    -9.363844    168   ACE   167  
1572  C2     6      c_3o         c_3o   0.470000   3.379895     10.374159    -8.778720    168   ACE   167  
1573  C3     6      c_4          c_4    -0.129000  2.838355     9.030694     -8.398067    168   ACE   167  
1574  O4     8      o_1          o_1    -0.470000  2.764439     11.395976    -8.655462    168   ACE   167  
1575  H5     1      h_1          h_1    0.043000   5.575487     10.306726    -8.633871    168   ACE   167  
1576  H6     1      h_1          h_1    0.043000   4.874502     9.708489     -10.186678   168   ACE   167  
1577  H7     1      h_1          h_1    0.043000   4.769320     11.421889    -9.745273    168   ACE   167  
1578  H8     1      h_1          h_1    0.043000   2.599519     8.501470     -9.321153    168   ACE   167  
1579  H9     1      h_1          h_1    0.043000   3.615665     8.561846     -7.854747    168   ACE   167  
1580  H10    1      h_1          h_1    0.043000   1.876217     9.253242     -7.815974    168   ACE   167  
1581  C1     6      c_4          c_4    -0.129000  -8.749015    -8.707038    5.266892     169   ACE   168  
1582  C2     6      c_3o         c_3o   0.470000   -8.758929    -9.223207    3.890821     169   ACE   168  
1583  C3     6      c_4          c_4    -0.129000  -7.598204    -10.226997   3.561953     169   ACE   168  
1584  O4     8      o_1          o_1    -0.470000  -9.534368    -8.789818    3.029197     169   ACE   168  
1585  H5     1      h_1          h_1    0.043000   -9.613581    -8.132978    5.461536     169   ACE   168  
1586  H6     1      h_1          h_1    0.043000   -8.792882    -9.474306    6.002991     169   ACE   168  
1587  H7     1      h_1          h_1    0.043000   -7.902205    -8.022636    5.511988     169   ACE   168  
1588  H8     1      h_1          h_1    0.043000   -7.938072    -11.153434   4.110507     169   ACE   168  
1589  H9     1      h_1          h_1    0.043000   -7.519165    -10.409224   2.454007     169   ACE   168  
1590  H10    1      h_1          h_1    0.043000   -6.606580    -9.945068    4.015213     169   ACE   168  
1591  C1     6      c_4          c_4    -0.129000  -10.098776   6.010419     -13.994691   170   ACE   169  
1592  C2     6      c_3o         c_3o   0.470000   -10.901414   4.761040     -13.565290   170   ACE   169  
1593  C3     6      c_4          c_4    -0.129000  -11.141669   4.649811     -12.079206   170   ACE   169  
1594  O4     8      o_1          o_1    -0.470000  -11.296120   3.871234     -14.312148   170   ACE   169  
1595  H5     1      h_1          h_1    0.043000   -9.100599    5.611330     -14.261777   170   ACE   169  
1596  H6     1      h_1          h_1    0.043000   -10.647304   6.483139     -14.848140   170   ACE   169  
1597  H7     1      h_1          h_1    0.043000   -9.982046    6.748793     -13.233856   170   ACE   169  
1598  H8     1      h_1          h_1    0.043000   -10.221737   4.499397     -11.527705   170   ACE   169  
1599  H9     1      h_1          h_1    0.043000   -11.661765   5.518462     -11.624673   170   ACE   169  
1600  H10    1      h_1          h_1    0.043000   -11.784959   3.815621     -11.834027   170   ACE   169  
1601  C1     6      c_4          c_4    -0.129000  -14.789925   16.060724    -4.210351    171   ACE   170  
1602  C2     6      c_3o         c_3o   0.470000   -13.853287   15.639150    -2.990299    171   ACE   170  
1603  C3     6      c_4          c_4    -0.129000  -12.425325   16.299645    -2.922425    171   ACE   170  
1604  O4     8      o_1          o_1    -0.470000  -14.242811   14.846812    -2.138070    171   ACE   170  
1605  H5     1      h_1          h_1    0.043000   -15.730368   15.432520    -4.213399    171   ACE   170  
1606  H6     1      h_1          h_1    0.043000   -15.009479   17.107419    -4.171752    171   ACE   170  
1607  H7     1      h_1          h_1    0.043000   -14.372363   15.746574    -5.128983    171   ACE   170  
1608  H8     1      h_1          h_1    0.043000   -11.800865   15.490679    -3.359049    171   ACE   170  
1609  H9     1      h_1          h_1    0.043000   -12.316976   17.221653    -3.480439    171   ACE   170  
1610  H10    1      h_1          h_1    0.043000   -12.003483   16.387851    -1.923352    171   ACE   170  
1611  C1     6      c_4          c_4    -0.129000  -11.282344   11.877915    -1.522364    172   ACE   171  
1612  C2     6      c_3o         c_3o   0.470000   -12.612843   11.745166    -0.735073    172   ACE   171  
1613  C3     6      c_4          c_4    -0.129000  -13.722623   11.010339    -1.429421    172   ACE   171  
1614  O4     8      o_1          o_1    -0.470000  -12.745910   12.153989    0.415663     172   ACE   171  
1615  H5     1      h_1          h_1    0.043000   -11.411194   11.729537    -2.558318    172   ACE   171  
1616  H6     1      h_1          h_1    0.043000   -10.836195   12.831325    -1.325251    172   ACE   171  
1617  H7     1      h_1          h_1    0.043000   -10.553241   11.185121    -1.054741    172   ACE   171  
1618  H8     1      h_1          h_1    0.043000   -13.464059   10.006153    -1.676063    172   ACE   171  
1619  H9     1      h_1          h_1    0.043000   -14.740556   10.992342    -0.917603    172   ACE   171  
1620  H10    1      h_1          h_1    0.043000   -13.924316   11.400507    -2.457790    172   ACE   171  
1621  C1     6      c_4          c_4    -0.129000  -3.525721    3.330220     7.011978     173   ACE   172  
1622  C2     6      c_3o         c_3o   0.470000   -3.943176    2.475245     8.229904     173   ACE   172  
1623  C3     6      c_4          c_4    -0.129000  -4.986068    1.412518     7.942636     173   ACE   172  
1624  O4     8      o_1          o_1    -0.470000  -3.432571    2.582707     9.331138     173   ACE   172  
1625  H5     1      h_1          h_1    0.043000   -4.183136    3.144593     6.139259     173   ACE   172  
1626  H6     1      h_1          h_1    0.043000   -3.324585    4.382027     7.238661     173   ACE   172  
1627  H7     1      h_1          h_1    0.043000   -2.598464    2.902547     6.749854     173   ACE   172  
1628  H8     1      h_1          h_1    0.043000   -4.981107    0.598649     8.626772     173   ACE   172  
1629  H9     1      h_1          h_1    0.043000   -5.979452    1.835265     8.002824     173   ACE   172  
1630  H10    1      h_1          h_1    0.043000   -4.815633    1.122221     6.909196     173   ACE   172  
1631  C1     6      c_4          c_4    -0.129000  8.516952     -4.436743    -8.866858    174   ACE   173  
1632  C2     6      c_3o         c_3o   0.470000   8.129102     -4.033947    -7.431092    174   ACE   173  
1633  C3     6      c_4          c_4    -0.129000  9.162889     -3.291333    -6.685890    174   ACE   173  
1634  O4     8      o_1          o_1    -0.470000  7.029419     -4.381173    -7.007644    174   ACE   173  
1635  H5     1      h_1          h_1    0.043000   7.721778     -4.142493    -9.566892    174   ACE   173  
1636  H6     1      h_1          h_1    0.043000   9.556742     -4.104601    -9.151238    174   ACE   173  
1637  H7     1      h_1          h_1    0.043000   8.527522     -5.525917    -8.891186    174   ACE   173  
1638  H8     1      h_1          h_1    0.043000   10.033559    -3.943608    -6.813484    174   ACE   173  
1639  H9     1      h_1          h_1    0.043000   9.406354     -2.360989    -7.210783    174   ACE   173  
1640  H10    1      h_1          h_1    0.043000   8.860646     -3.262768    -5.598382    174   ACE   173  
1641  C1     6      c_4          c_4    -0.129000  10.478930    -8.460131    -11.352242   175   ACE   174  
1642  C2     6      c_3o         c_3o   0.470000   10.609705    -9.817908    -10.658777   175   ACE   174  
1643  C3     6      c_4          c_4    -0.129000  10.810626    -10.947902   -11.589741   175   ACE   174  
1644  O4     8      o_1          o_1    -0.470000  10.594641    -9.826440    -9.431565    175   ACE   174  
1645  H5     1      h_1          h_1    0.043000   10.843050    -8.323106    -12.306183   175   ACE   174  
1646  H6     1      h_1          h_1    0.043000   9.427974     -8.065736    -11.343576   175   ACE   174  
1647  H7     1      h_1          h_1    0.043000   10.974354    -7.668349    -10.751871   175   ACE   174  
1648  H8     1      h_1          h_1    0.043000   11.467778    -10.631087   -12.350880   175   ACE   174  
1649  H9     1      h_1          h_1    0.043000   11.191065    -11.792924   -10.931759   175   ACE   174  
1650  H10    1      h_1          h_1    0.043000   9.837764     -11.269910   -12.091704   175   ACE   174  
1651  C1     6      c_4          c_4    -0.129000  1.977916     -7.868769    -0.508704    176   ACE   175  
1652  C2     6      c_3o         c_3o   0.470000   1.179028     -8.938797    -1.320956    176   ACE   175  
1653  C3     6      c_4          c_4    -0.129000  1.788140     -10.211177   -1.629009    176   ACE   175  
1654  O4     8      o_1          o_1    -0.470000  0.055511     -8.728754    -1.769902    176   ACE   175  
1655  H5     1      h_1          h_1    0.043000   1.722175     -6.827586    -0.583641    176   ACE   175  
1656  H6     1      h_1          h_1    0.043000   1.869111     -8.202941    0.532569     176   ACE   175  
1657  H7     1      h_1          h_1    0.043000   3.097873     -7.948693    -0.606114    176   ACE   175  
1658  H8     1      h_1          h_1    0.043000   2.066527     -10.527369   -0.668242    176   ACE   175  
1659  H9     1      h_1          h_1    0.043000   1.114638     -10.981270   -2.027814    176   ACE   175  
1660  H10    1      h_1          h_1    0.043000   2.737055     -10.000059   -2.179631    176   ACE   175  
1661  C1     6      c_4          c_4    -0.129000  6.260650     -10.234185   1.977742     177   ACE   176  
1662  C2     6      c_3o         c_3o   0.470000   5.522971     -9.858852    0.745198     177   ACE   176  
1663  C3     6      c_4          c_4    -0.129000  6.425522     -9.400580    -0.396612    177   ACE   176  
1664  O4     8      o_1          o_1    -0.470000  4.312517     -10.019565   0.553434     177   ACE   176  
1665  H5     1      h_1          h_1    0.043000   5.570789     -10.839930   2.578206     177   ACE   176  
1666  H6     1      h_1          h_1    0.043000   7.128853     -10.857588   1.696045     177   ACE   176  
1667  H7     1      h_1          h_1    0.043000   6.681957     -9.347505    2.493248     177   ACE   176  
1668  H8     1      h_1          h_1    0.043000   6.812359     -10.288920   -0.885195    177   ACE   176  
1669  H9     1      h_1          h_1    0.043000   5.893163     -8.843680    -1.176553    177   ACE   176  
1670  H10    1      h_1          h_1    0.043000   7.326514     -8.901070    0.017033     177   ACE   176  
1671  C1     6      c_4          c_4    -0.129000  8.864248     3.137745     -5.522856    178   ACE   177  
1672  C2     6      c_3o         c_3o   0.470000   9.023160     3.899580     -4.226331    178   ACE   177  
1673  C3     6      c_4          c_4    -0.129000  10.351492    3.799404     -3.513046    178   ACE   177  
1674  O4     8      o_1          o_1    -0.470000  8.116603     4.490089     -3.802470    178   ACE   177  
1675  H5     1      h_1          h_1    0.043000   8.803168     3.889039     -6.317992    178   ACE   177  
1676  H6     1      h_1          h_1    0.043000   9.740533     2.477429     -5.678822    178   ACE   177  
1677  H7     1      h_1          h_1    0.043000   7.961789     2.563146     -5.495496    178   ACE   177  
1678  H8     1      h_1          h_1    0.043000   10.799827    2.760543     -3.363838    178   ACE   177  
1679  H9     1      h_1          h_1    0.043000   11.085418    4.426010     -4.061746    178   ACE   177  
1680  H10    1      h_1          h_1    0.043000   10.210201    4.257692     -2.555661    178   ACE   177  
1681  C1     6      c_4          c_4    -0.129000  9.399660     8.544580     -3.068222    179   ACE   178  
1682  C2     6      c_3o         c_3o   0.470000   10.782428    8.324137     -2.487395    179   ACE   178  
1683  C3     6      c_4          c_4    -0.129000  11.471412    7.047090     -2.982041    179   ACE   178  
1684  O4     8      o_1          o_1    -0.470000  11.321921    9.126184     -1.718399    179   ACE   178  
1685  H5     1      h_1          h_1    0.043000   9.507838     8.512341     -4.122929    179   ACE   178  
1686  H6     1      h_1          h_1    0.043000   8.721982     7.768769     -2.791141    179   ACE   178  
1687  H7     1      h_1          h_1    0.043000   9.036132     9.572366     -2.752241    179   ACE   178  
1688  H8     1      h_1          h_1    0.043000   11.292456    6.808207     -4.048530    179   ACE   178  
1689  H9     1      h_1          h_1    0.043000   12.568345    7.060934     -2.723809    179   ACE   178  
1690  H10    1      h_1          h_1    0.043000   11.035203    6.222485     -2.358157    179   ACE   178  
1691  C1     6      c_4          c_4    -0.129000  -7.160322    2.491193     -11.954525   180   ACE   179  
1692  C2     6      c_3o         c_3o   0.470000   -6.702226    3.857325     -12.389791   180   ACE   179  
1693  C3     6      c_4          c_4    -0.129000  -5.823254    4.030554     -13.549877   180   ACE   179  
1694  O4     8      o_1          o_1    -0.470000  -7.016408    4.858097     -11.748964   180   ACE   179  
1695  H5     1      h_1          h_1    0.043000   -8.102891    2.239162     -12.486760   180   ACE   179  
1696  H6     1      h_1          h_1    0.043000   -6.372487    1.823178     -12.225054   180   ACE   179  
1697  H7     1      h_1          h_1    0.043000   -7.243097    2.345124     -10.861360   180   ACE   179  
1698  H8     1      h_1          h_1    0.043000   -6.255138    4.802483     -14.285563   180   ACE   179  
1699  H9     1      h_1          h_1    0.043000   -4.876845    4.459710     -13.272963   180   ACE   179  
1700  H10    1      h_1          h_1    0.043000   -5.846625    3.076370     -14.117628   180   ACE   179  
1701  C1     6      c_4          c_4    -0.129000  -3.331200    -10.107157   0.098555     181   ACE   180  
1702  C2     6      c_3o         c_3o   0.470000   -4.304894    -9.391312    0.978451     181   ACE   180  
1703  C3     6      c_4          c_4    -0.129000  -5.378152    -8.357924    0.438862     181   ACE   180  
1704  O4     8      o_1          o_1    -0.470000  -4.307180    -9.533575    2.206906     181   ACE   180  
1705  H5     1      h_1          h_1    0.043000   -2.510043    -10.433723   0.685444     181   ACE   180  
1706  H6     1      h_1          h_1    0.043000   -3.867413    -10.986058   -0.042910    181   ACE   180  
1707  H7     1      h_1          h_1    0.043000   -2.990274    -9.704249    -0.905037    181   ACE   180  
1708  H8     1      h_1          h_1    0.043000   -6.022940    -8.120161    1.321005     181   ACE   180  
1709  H9     1      h_1          h_1    0.043000   -5.011699    -7.419147    0.086745     181   ACE   180  
1710  H10    1      h_1          h_1    0.043000   -6.036783    -8.883978    -0.292185    181   ACE   180  
1711  C1     6      c_4          c_4    -0.129000  -5.951968    -1.387402    -4.258823    182   ACE   181  
1712  C2     6      c_3o         c_3o   0.470000   -6.133787    -2.806561    -4.615488    182   ACE   181  
1713  C3     6      c_4          c_4    -0.129000  -7.501952    -3.245628    -5.059835    182   ACE   181  
1714  O4     8      o_1          o_1    -0.470000  -5.205244    -3.575847    -4.590640    182   ACE   181  
1715  H5     1      h_1          h_1    0.043000   -5.094867    -1.106002    -4.942318    182   ACE   181  
1716  H6     1      h_1          h_1    0.043000   -6.762322    -0.739453    -4.500020    182   ACE   181  
1717  H7     1      h_1          h_1    0.043000   -5.445353    -1.260659    -3.270393    182   ACE   181  
1718  H8     1      h_1          h_1    0.043000   -7.981780    -2.518922    -5.726419    182   ACE   181  
1719  H9     1      h_1          h_1    0.043000   -7.538956    -4.156305    -5.591964    182   ACE   181  
1720  H10    1      h_1          h_1    0.043000   -8.199216    -3.333578    -4.168127    182   ACE   181  
1721  C1     6      c_4          c_4    -0.129000  -4.406645    5.610475     -1.811544    183   ACE   182  
1722  C2     6      c_3o         c_3o   0.470000   -3.971322    5.371236     -3.200380    183   ACE   182  
1723  C3     6      c_4          c_4    -0.129000  -5.064700    4.942376     -4.197159    183   ACE   182  
1724  O4     8      o_1          o_1    -0.470000  -2.848055    5.578017     -3.650877    183   ACE   182  
1725  H5     1      h_1          h_1    0.043000   -5.426179    6.084300     -1.813168    183   ACE   182  
1726  H6     1      h_1          h_1    0.043000   -4.336280    4.787029     -1.141376    183   ACE   182  
1727  H7     1      h_1          h_1    0.043000   -3.753929    6.376988     -1.354069    183   ACE   182  
1728  H8     1      h_1          h_1    0.043000   -5.107310    3.870144     -4.182922    183   ACE   182  
1729  H9     1      h_1          h_1    0.043000   -6.002273    5.403986     -3.997168    183   ACE   182  
1730  H10    1      h_1          h_1    0.043000   -4.770447    5.230322     -5.190973    183   ACE   182  
1731  C1     6      c_4          c_4    -0.129000  7.303584     12.361893    -3.924558    184   ACE   183  
1732  C2     6      c_3o         c_3o   0.470000   6.205180     11.625324    -4.685948    184   ACE   183  
1733  C3     6      c_4          c_4    -0.129000  6.608172     10.724509    -5.859908    184   ACE   183  
1734  O4     8      o_1          o_1    -0.470000  5.091568     11.704063    -4.294285    184   ACE   183  
1735  H5     1      h_1          h_1    0.043000   6.800034     12.955774    -3.144603    184   ACE   183  
1736  H6     1      h_1          h_1    0.043000   8.129945     11.745667    -3.629698    184   ACE   183  
1737  H7     1      h_1          h_1    0.043000   7.758112     12.997971    -4.696927    184   ACE   183  
1738  H8     1      h_1          h_1    0.043000   5.889260     10.590585    -6.622327    184   ACE   183  
1739  H9     1      h_1          h_1    0.043000   7.514625     11.143183    -6.344927    184   ACE   183  
1740  H10    1      h_1          h_1    0.043000   7.076646     9.848606     -5.487239    184   ACE   183  
1741  C1     6      c_4          c_4    -0.129000  -10.787349   11.476012    -13.203815   185   ACE   184  
1742  C2     6      c_3o         c_3o   0.470000   -11.484625   10.827183    -14.302558   185   ACE   184  
1743  C3     6      c_4          c_4    -0.129000  -11.341528   9.329102     -14.413406   185   ACE   184  
1744  O4     8      o_1          o_1    -0.470000  -12.193194   11.505332    -15.063853   185   ACE   184  
1745  H5     1      h_1          h_1    0.043000   -10.499480   12.553323    -13.339805   185   ACE   184  
1746  H6     1      h_1          h_1    0.043000   -11.400547   11.476130    -12.304258   185   ACE   184  
1747  H7     1      h_1          h_1    0.043000   -9.913542    10.814170    -13.060036   185   ACE   184  
1748  H8     1      h_1          h_1    0.043000   -10.303062   9.170538     -14.650679   185   ACE   184  
1749  H9     1      h_1          h_1    0.043000   -11.435535   8.756171     -13.453552   185   ACE   184  
1750  H10    1      h_1          h_1    0.043000   -11.951940   8.972266     -15.348135   185   ACE   184  
1751  C1     6      c_4          c_4    -0.129000  12.391780    4.612799     1.696827     186   ACE   185  
1752  C2     6      c_3o         c_3o   0.470000   11.156051    4.917578     0.843269     186   ACE   185  
1753  C3     6      c_4          c_4    -0.129000  10.363974    6.205603     1.252916     186   ACE   185  
1754  O4     8      o_1          o_1    -0.470000  10.745495    4.171018     -0.047576    186   ACE   185  
1755  H5     1      h_1          h_1    0.043000   12.959756    5.535968     1.824644     186   ACE   185  
1756  H6     1      h_1          h_1    0.043000   11.988353    4.386972     2.642755     186   ACE   185  
1757  H7     1      h_1          h_1    0.043000   13.096353    3.780644     1.285800     186   ACE   185  
1758  H8     1      h_1          h_1    0.043000   10.502091    6.321537     2.332134     186   ACE   185  
1759  H9     1      h_1          h_1    0.043000   10.723094    7.101850     0.693041     186   ACE   185  
1760  H10    1      h_1          h_1    0.043000   9.366949     5.996635     0.903027     186   ACE   185  
1761  C1     6      c_4          c_4    -0.129000  -7.336038    1.248346     2.494468     187   ACE   186  
1762  C2     6      c_3o         c_3o   0.470000   -7.474459    1.787376     3.935228     187   ACE   186  
1763  C3     6      c_4          c_4    -0.129000  -6.297899    2.543378     4.462197     187   ACE   186  
1764  O4     8      o_1          o_1    -0.470000  -8.469271    1.814646     4.625231     187   ACE   186  
1765  H5     1      h_1          h_1    0.043000   -8.161734    0.641925     2.117136     187   ACE   186  
1766  H6     1      h_1          h_1    0.043000   -7.216777    2.049162     1.793294     187   ACE   186  
1767  H7     1      h_1          h_1    0.043000   -6.368356    0.867147     2.398908     187   ACE   186  
1768  H8     1      h_1          h_1    0.043000   -6.397841    3.596481     4.205711     187   ACE   186  
1769  H9     1      h_1          h_1    0.043000   -6.268239    2.494704     5.567431     187   ACE   186  
1770  H10    1      h_1          h_1    0.043000   -5.407287    2.180388     4.062905     187   ACE   186  
1771  C1     6      c_4          c_4    -0.129000  6.799902     -3.513863    6.822450     188   ACE   187  
1772  C2     6      c_3o         c_3o   0.470000   6.592467     -4.304511    5.578063     188   ACE   187  
1773  C3     6      c_4          c_4    -0.129000  7.355237     -5.617904    5.424803     188   ACE   187  
1774  O4     8      o_1          o_1    -0.470000  5.950372     -3.858236    4.646687     188   ACE   187  
1775  H5     1      h_1          h_1    0.043000   7.788579     -3.515200    7.155723     188   ACE   187  
1776  H6     1      h_1          h_1    0.043000   6.494210     -2.514471    6.520654     188   ACE   187  
1777  H7     1      h_1          h_1    0.043000   6.108673     -3.905309    7.540312     188   ACE   187  
1778  H8     1      h_1          h_1    0.043000   7.287980     -6.139078    6.333066     188   ACE   187  
1779  H9     1      h_1          h_1    0.043000   6.989355     -6.177987    4.539427     188   ACE   187  
1780  H10    1      h_1          h_1    0.043000   8.405995     -5.506969    5.192780     188   ACE   187  
1781  C1     6      c_4          c_4    -0.129000  -5.103939    13.361944    -10.550125   189   ACE   188  
1782  C2     6      c_3o         c_3o   0.470000   -5.586837    11.979760    -10.176288   189   ACE   188  
1783  C3     6      c_4          c_4    -0.129000  -6.937987    12.026270    -9.524102    189   ACE   188  
1784  O4     8      o_1          o_1    -0.470000  -4.980158    10.983238    -10.498317   189   ACE   188  
1785  H5     1      h_1          h_1    0.043000   -4.291154    13.339490    -11.246862   189   ACE   188  
1786  H6     1      h_1          h_1    0.043000   -5.940625    13.914631    -10.969453   189   ACE   188  
1787  H7     1      h_1          h_1    0.043000   -4.854940    13.927519    -9.675772    189   ACE   188  
1788  H8     1      h_1          h_1    0.043000   -7.814795    12.324836    -10.244700   189   ACE   188  
1789  H9     1      h_1          h_1    0.043000   -7.255415    11.013534    -9.114413    189   ACE   188  
1790  H10    1      h_1          h_1    0.043000   -6.934455    12.806471    -8.809765    189   ACE   188  
1791  C1     6      c_4          c_4    -0.129000  8.422510     10.555976    9.041098     190   ACE   189  
1792  C2     6      c_3o         c_3o   0.470000   6.935007     10.578976    9.044760     190   ACE   189  
1793  C3     6      c_4          c_4    -0.129000  6.086849     9.992564     10.194892    190   ACE   189  
1794  O4     8      o_1          o_1    -0.470000  6.364973     10.892832    8.023296     190   ACE   189  
1795  H5     1      h_1          h_1    0.043000   8.739590     11.011795    8.104599     190   ACE   189  
1796  H6     1      h_1          h_1    0.043000   8.849597     11.105853    9.878302     190   ACE   189  
1797  H7     1      h_1          h_1    0.043000   8.757043     9.497958     9.167526     190   ACE   189  
1798  H8     1      h_1          h_1    0.043000   6.220837     8.918840     10.360583    190   ACE   189  
1799  H9     1      h_1          h_1    0.043000   6.481080     10.427400    11.107495    190   ACE   189  
1800  H10    1      h_1          h_1    0.043000   5.046934     10.183201    10.122570    190   ACE   189  
1801  C1     6      c_4          c_4    -0.129000  -1.493158    -3.831043    -8.338239    191   ACE   190  
1802  C2     6      c_3o         c_3o   0.470000   -2.842951    -3.238516    -8.773308    191   ACE   190  
1803  C3     6      c_4          c_4    -0.129000  -3.789191    -2.933468    -7.581165    191   ACE   190  
1804  O4     8      o_1          o_1    -0.470000  -3.205538    -3.079090    -9.938367    191   ACE   190  
1805  H5     1      h_1          h_1    0.043000   -1.364577    -4.908553    -8.075593    191   ACE   190  
1806  H6     1      h_1          h_1    0.043000   -0.785362    -3.408921    -9.075724    191   ACE   190  
1807  H7     1      h_1          h_1    0.043000   -1.206098    -3.338644    -7.382341    191   ACE   190  
1808  H8     1      h_1          h_1    0.043000   -3.175430    -2.542709    -6.719768    191   ACE   190  
1809  H9     1      h_1          h_1    0.043000   -4.632340    -2.273983    -7.797250    191   ACE   190  
1810  H10    1      h_1          h_1    0.043000   -4.331876    -3.902144    -7.319408    191   ACE   190  
1811  C1     6      c_4          c_4    -0.129000  8.969540     -2.537478    3.386763     192   ACE   191  
1812  C2     6      c_3o         c_3o   0.470000   8.515868     -1.100135    3.198775     192   ACE   191  
1813  C3     6      c_4          c_4    -0.129000  7.548213     -0.619282    4.303042     192   ACE   191  
1814  O4     8      o_1          o_1    -0.470000  8.924572     -0.403084    2.274175     192   ACE   191  
1815  H5     1      h_1          h_1    0.043000   8.015630     -3.072123    3.213224     192   ACE   191  
1816  H6     1      h_1          h_1    0.043000   9.610598     -2.819986    2.542215     192   ACE   191  
1817  H7     1      h_1          h_1    0.043000   9.534172     -2.765072    4.323242     192   ACE   191  
1818  H8     1      h_1          h_1    0.043000   7.963665     -0.853610    5.330065     192   ACE   191  
1819  H9     1      h_1          h_1    0.043000   7.193338     0.424652     4.233767     192   ACE   191  
1820  H10    1      h_1          h_1    0.043000   6.650696     -1.268878    4.225343     192   ACE   191  
1821  C1     6      c_4          c_4    -0.129000  -16.348015   1.399107     7.442787     193   ACE   192  
1822  C2     6      c_3o         c_3o   0.470000   -16.832702   1.302263     6.012686     193   ACE   192  
1823  C3     6      c_4          c_4    -0.129000  -15.849448   1.796515     4.936381     193   ACE   192  
1824  O4     8      o_1          o_1    -0.470000  -17.944742   0.965706     5.703852     193   ACE   192  
1825  H5     1      h_1          h_1    0.043000   -15.632327   2.166954     7.492342     193   ACE   192  
1826  H6     1      h_1          h_1    0.043000   -17.133193   1.544626     8.213119     193   ACE   192  
1827  H7     1      h_1          h_1    0.043000   -15.953556   0.471114     7.701637     193   ACE   192  
1828  H8     1      h_1          h_1    0.043000   -16.435025   1.787343     3.993643     193   ACE   192  
1829  H9     1      h_1          h_1    0.043000   -15.631602   2.842261     5.215416     193   ACE   192  
1830  H10    1      h_1          h_1    0.043000   -14.859163   1.338049     4.998655     193   ACE   192  
1831  C1     6      c_4          c_4    -0.129000  7.958531     6.894053     -6.472926    194   ACE   193  
1832  C2     6      c_3o         c_3o   0.470000   8.078592     7.313328     -7.922208    194   ACE   193  
1833  C3     6      c_4          c_4    -0.129000  9.356371     7.027208     -8.650077    194   ACE   193  
1834  O4     8      o_1          o_1    -0.470000  7.136254     7.854183     -8.487503    194   ACE   193  
1835  H5     1      h_1          h_1    0.043000   8.902377     6.976024     -5.940803    194   ACE   193  
1836  H6     1      h_1          h_1    0.043000   7.205662     7.451234     -5.896190    194   ACE   193  
1837  H7     1      h_1          h_1    0.043000   7.653042     5.802758     -6.517335    194   ACE   193  
1838  H8     1      h_1          h_1    0.043000   10.176504    6.815556     -7.968025    194   ACE   193  
1839  H9     1      h_1          h_1    0.043000   9.265940     6.179029     -9.312363    194   ACE   193  
1840  H10    1      h_1          h_1    0.043000   9.624688     7.856795     -9.308236    194   ACE   193  
1841  C1     6      c_4          c_4    -0.129000  6.064272     -12.591395   9.280478     195   ACE   194  
1842  C2     6      c_3o         c_3o   0.470000   7.528664     -12.267866   9.263547     195   ACE   194  
1843  C3     6      c_4          c_4    -0.129000  8.064751     -11.681997   7.929034     195   ACE   194  
1844  O4     8      o_1          o_1    -0.470000  8.238086     -12.447129   10.217478    195   ACE   194  
1845  H5     1      h_1          h_1    0.043000   5.959440     -13.447486   9.836626     195   ACE   194  
1846  H6     1      h_1          h_1    0.043000   5.545252     -11.848077   9.903517     195   ACE   194  
1847  H7     1      h_1          h_1    0.043000   5.549997     -12.589712   8.243178     195   ACE   194  
1848  H8     1      h_1          h_1    0.043000   7.900191     -10.561821   8.046504     195   ACE   194  
1849  H9     1      h_1          h_1    0.043000   9.103252     -11.769903   7.715967     195   ACE   194  
1850  H10    1      h_1          h_1    0.043000   7.547353     -11.974994   7.042027     195   ACE   194  
1851  C1     6      c_4          c_4    -0.129000  4.480266     5.810668     -0.829484    196   ACE   195  
1852  C2     6      c_3o         c_3o   0.470000   5.386962     6.101837     0.395895     196   ACE   195  
1853  C3     6      c_4          c_4    -0.129000  6.405606     5.032084     0.785956     196   ACE   195  
1854  O4     8      o_1          o_1    -0.470000  5.263624     7.118140     1.064154     196   ACE   195  
1855  H5     1      h_1          h_1    0.043000   4.013792     4.807593     -0.776514    196   ACE   195  
1856  H6     1      h_1          h_1    0.043000   3.593354     6.463624     -0.878618    196   ACE   195  
1857  H7     1      h_1          h_1    0.043000   5.018687     5.695348     -1.823324    196   ACE   195  
1858  H8     1      h_1          h_1    0.043000   6.959948     4.789985     -0.131386    196   ACE   195  
1859  H9     1      h_1          h_1    0.043000   7.086063     5.512765     1.509508     196   ACE   195  
1860  H10    1      h_1          h_1    0.043000   5.951052     4.057407     1.117724     196   ACE   195  
1861  C1     6      c_4          c_4    -0.129000  -6.707129    9.081840     -1.995520    197   ACE   196  
1862  C2     6      c_3o         c_3o   0.470000   -6.540856    10.538079    -1.725782    197   ACE   196  
1863  C3     6      c_4          c_4    -0.129000  -5.431726    11.365464    -2.390520    197   ACE   196  
1864  O4     8      o_1          o_1    -0.470000  -7.395637    11.104332    -1.014298    197   ACE   196  
1865  H5     1      h_1          h_1    0.043000   -5.858416    8.741782     -2.575545    197   ACE   196  
1866  H6     1      h_1          h_1    0.043000   -6.726088    8.653402     -1.037973    197   ACE   196  
1867  H7     1      h_1          h_1    0.043000   -7.572159    8.883901     -2.531279    197   ACE   196  
1868  H8     1      h_1          h_1    0.043000   -4.523469    10.758346    -2.410122    197   ACE   196  
1869  H9     1      h_1          h_1    0.043000   -5.649474    11.611812    -3.432383    197   ACE   196  
1870  H10    1      h_1          h_1    0.043000   -5.175310    12.270139    -1.832717    197   ACE   196  
1871  C1     6      c_4          c_4    -0.129000  2.931576     -9.390858    7.260819     198   ACE   197  
1872  C2     6      c_3o         c_3o   0.470000   4.173222     -8.930021    6.451544     198   ACE   197  
1873  C3     6      c_4          c_4    -0.129000  5.349034     -9.908008    6.294191     198   ACE   197  
1874  O4     8      o_1          o_1    -0.470000  4.299220     -7.740699    6.141371     198   ACE   197  
1875  H5     1      h_1          h_1    0.043000   2.866800     -10.511420   7.288120     198   ACE   197  
1876  H6     1      h_1          h_1    0.043000   2.957721     -8.983480    8.292515     198   ACE   197  
1877  H7     1      h_1          h_1    0.043000   1.962550     -9.024197    6.820997     198   ACE   197  
1878  H8     1      h_1          h_1    0.043000   5.815152     -9.711857    5.291476     198   ACE   197  
1879  H9     1      h_1          h_1    0.043000   6.094102     -9.706222    7.015658     198   ACE   197  
1880  H10    1      h_1          h_1    0.043000   5.005230     -10.981473   6.326897     198   ACE   197  
1881  C1     6      c_4          c_4    -0.129000  -8.218733    -12.492527   12.571751    199   ACE   198  
1882  C2     6      c_3o         c_3o   0.470000   -8.357643    -13.967051   12.448859    199   ACE   198  
1883  C3     6      c_4          c_4    -0.129000  -8.565204    -14.590884   11.111184    199   ACE   198  
1884  O4     8      o_1          o_1    -0.470000  -8.230431    -14.711723   13.391981    199   ACE   198  
1885  H5     1      h_1          h_1    0.043000   -7.200961    -12.281566   12.311918    199   ACE   198  
1886  H6     1      h_1          h_1    0.043000   -8.851764    -12.040919   11.839180    199   ACE   198  
1887  H7     1      h_1          h_1    0.043000   -8.492095    -12.040970   13.452323    199   ACE   198  
1888  H8     1      h_1          h_1    0.043000   -8.488612    -15.678122   11.102013    199   ACE   198  
1889  H9     1      h_1          h_1    0.043000   -9.422682    -14.187564   10.628575    199   ACE   198  
1890  H10    1      h_1          h_1    0.043000   -7.645439    -14.354290   10.490817    199   ACE   198  
1891  C1     6      c_4          c_4    -0.129000  -0.704159    10.602801    12.056873    200   ACE   199  
1892  C2     6      c_3o         c_3o   0.470000   -0.406392    11.150705    10.662188    200   ACE   199  
1893  C3     6      c_4          c_4    -0.129000  -0.047008    10.133438    9.670279     200   ACE   199  
1894  O4     8      o_1          o_1    -0.470000  -0.412575    12.306181    10.375817    200   ACE   199  
1895  H5     1      h_1          h_1    0.043000   -0.258104    11.348739    12.752102    200   ACE   199  
1896  H6     1      h_1          h_1    0.043000   -1.749164    10.591545    12.239354    200   ACE   199  
1897  H7     1      h_1          h_1    0.043000   -0.361311    9.609989     12.182477    200   ACE   199  
1898  H8     1      h_1          h_1    0.043000   0.985116     10.218921    9.345299     200   ACE   199  
1899  H9     1      h_1          h_1    0.043000   -0.356729    9.107391     9.963096     200   ACE   199  
1900  H10    1      h_1          h_1    0.043000   -0.677964    10.498087    8.880337     200   ACE   199  
1700
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1893  1900  1   
